5T61

TUNGSTEN-CONTAINING FORMYLMETHANOFURAN DEHYDROGENASE FROM METHANOTHERMOBACTER WOLFEII, TRICLINIC FORM AT 2.55 A

PDB DOI: https://doi.org/10.2210/pdb5T61/pdb

Classification: OXIDOREDUCTASE
Organism(s): Methanothermobacter wolfeii, Methanothermobacter sp. CaT2
Mutation(s): No

Deposited: 2016-09-01 Released: 2016-10-19
Deposition Author(s): Wagner, T., Ermler, U., Shima, S.
Funding Organization(s): Max Planck Society, PRESTO

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.55 ?
R-Value Free: 0.259
R-Value Work: 0.229
R-Value Observed: 0.231

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.3 of the entry. See complete history.

Literature

The methanogenic CO2 reducing-and-fixing enzyme is bifunctional and contains 46 [4Fe-4S] clusters.

Wagner, T., Ermler, U., Shima, S.

(2016) Science 354: 114-117

PubMed: 27846502 Search on PubMed
DOI: https://doi.org/10.1126/science.aaf9284
Primary Citation of Related Structures:
5T5I, 5T5M, 5T61

PubMed Abstract:
Biological methane formation starts with a challenging adenosine triphosphate (ATP)-independent carbon dioxide (CO ₂) fixation process. We explored this enzymatic process by solving the x-ray crystal structure of formyl-methanofuran dehydrogenase, determined here as Fwd(ABCDFG) ₂ and Fwd(ABCDFG) ₄ complexes, from Methanothermobacter wolfeii The latter 800-kilodalton apparatus consists of four peripheral catalytic sections and an electron-supplying core with 46 electronically coupled [4Fe-4S] clusters. Catalysis is separately performed by subunits FwdBD (FwdB and FwdD), which are related to tungsten-containing formate dehydrogenase, and subunit FwdA, a binuclear metal center carrying amidohydrolase. CO ₂ is first reduced to formate in FwdBD, which then diffuses through a 43-angstrom-long tunnel to FwdA, where it condenses with methanofuran to formyl-methanofuran. The arrangement of [4Fe-4S] clusters functions as an electron relay but potentially also couples the four tungstopterin active sites over 206 angstroms.

Organizational Affiliation

Max Planck Institute for Terrestrial Microbiology, Karl-von-Frisch-Stra?e 10, 35043 Marburg, Germany.

Macromolecule Content

Total Structure Weight: 1,667.21 kDa
Atom Count: 114,321
Modelled Residue Count: 14,548
Deposited Residue Count: 14,656
Unique protein chains: 6

Macromolecules

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Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Tungsten formylmethanofuran dehydrogenase subunit fwdA	A EA [auth e] G KA [auth k] M A, EA [auth e], G, KA [auth k], M, QA [auth q], S, Y	569	Methanothermobacter wolfeii	Mutation(s): 0
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Reference Sequence

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Entity ID: 2
Molecule	Chains	Sequence Length	Organism	Details	Image
Tungsten formylmethanofuran dehydrogenase subunit B	B FA [auth f] H LA [auth l] N B, FA [auth f], H, LA [auth l], N, RA [auth r], T, Z	432	Methanothermobacter sp. CaT2	Mutation(s): 0
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Reference Sequence

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Entity ID: 3
Molecule	Chains	Sequence Length	Organism	Details	Image
Tungsten-containing formylmethanofuran dehydrogenase 2 subunit C	AA [auth a] C GA [auth g] I MA [auth m] AA [auth a], C, GA [auth g], I, MA [auth m], O, SA [auth s], U	270	Methanothermobacter wolfeii	Mutation(s): 0 EC: 1.2.99.5
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Reference Sequence

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Entity ID: 4
Molecule	Chains	Sequence Length	Organism	Details	Image
Tungsten formylmethanofuran dehydrogenase subunit fwdD	BA [auth b] D HA [auth h] J NA [auth n] BA [auth b], D, HA [auth h], J, NA [auth n], P, TA [auth t], V	130	Methanothermobacter wolfeii	Mutation(s): 0
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Reference Sequence

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Entity ID: 5
Molecule	Chains	Sequence Length	Organism	Details	Image
Tungsten formylmethanofuran dehydrogenase subunit fwdG	CA [auth c] E IA [auth i] K OA [auth o] CA [auth c], E, IA [auth i], K, OA [auth o], Q, UA [auth u], W	82	Methanothermobacter wolfeii	Mutation(s): 0
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Reference Sequence

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Entity ID: 6
Molecule	Chains	Sequence Length	Organism	Details	Image
Tungsten formylmethanofuran dehydrogenase subunit fwdF	DA [auth d] F JA [auth j] L PA [auth p] DA [auth d], F, JA [auth j], L, PA [auth p], R, VA [auth v], X	349	Methanothermobacter wolfeii	Mutation(s): 0
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Reference Sequence

Small Molecules

Ligands 10 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
MFN Query on MFN Download Ideal Coordinates CCD File SDF format, chain AC [auth G] SDF format, chain GH [auth k] SDF format, chain BG [auth e] SDF format, chain CE [auth S] SDF format, chain CF [auth Y] SDF format, chain GI [auth q] SDF format, chain YA [auth A] SDF format, chain ZC [auth M] MOL2 format, chain AC [auth G] MOL2 format, chain GH [auth k] MOL2 format, chain BG [auth e] MOL2 format, chain CE [auth S] MOL2 format, chain CF [auth Y] MOL2 format, chain GI [auth q] MOL2 format, chain YA [auth A] MOL2 format, chain ZC [auth M] mmCIF format, chain AC [auth G] mmCIF format, chain GH [auth k] mmCIF format, chain BG [auth e] mmCIF format, chain CE [auth S] mmCIF format, chain CF [auth Y] mmCIF format, chain GI [auth q] mmCIF format, chain YA [auth A] mmCIF format, chain ZC [auth M]	AC [auth G] BG [auth e] CE [auth S] CF [auth Y] GH [auth k] AC [auth G], BG [auth e], CE [auth S], CF [auth Y], GH [auth k], GI [auth q], YA [auth A], ZC [auth M]	N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMMA-GLUTAMYL-N-{2-[4-({5-[(FORMYLAMINO)METHYL]-3-FURYL}METHOXY)PHENYL]ETHYL}-D-GLUTAMINE C₃₅ H₄₄ N₄ O₁₆ RGBIJPWAWLXPOC-XRVZLLLRSA-N		Interactions Focus chain AC [auth G] Focus chain BG [auth e] Focus chain CE [auth S] Focus chain CF [auth Y] Focus chain GH [auth k] Focus chain GI [auth q] Focus chain YA [auth A] Focus chain ZC [auth M] Interactions & Density Focus chain AC [auth G] Focus chain BG [auth e] Focus chain CE [auth S] Focus chain CF [auth Y] Focus chain GH [auth k] Focus chain GI [auth q] Focus chain YA [auth A] Focus chain ZC [auth M]
MGD Query on MGD Download Ideal Coordinates CCD File SDF format, chain FC [auth H] SDF format, chain FD [auth N] SDF format, chain GF [auth Z] SDF format, chain IE [auth T] SDF format, chain JE [auth T] SDF format, chain JG [auth f] SDF format, chain KG [auth f] SDF format, chain LH [auth l] SDF format, chain MI [auth r] SDF format, chain NI [auth r] SDF format, chain DB [auth B] SDF format, chain EB [auth B] SDF format, chain GC [auth H] SDF format, chain GD [auth N] SDF format, chain HF [auth Z] SDF format, chain MH [auth l] MOL2 format, chain FC [auth H] MOL2 format, chain FD [auth N] MOL2 format, chain GF [auth Z] MOL2 format, chain IE [auth T] MOL2 format, chain JE [auth T] MOL2 format, chain JG [auth f] MOL2 format, chain KG [auth f] MOL2 format, chain LH [auth l] MOL2 format, chain MI [auth r] MOL2 format, chain NI [auth r] MOL2 format, chain DB [auth B] MOL2 format, chain EB [auth B] MOL2 format, chain GC [auth H] MOL2 format, chain GD [auth N] MOL2 format, chain HF [auth Z] MOL2 format, chain MH [auth l] mmCIF format, chain FC [auth H] mmCIF format, chain FD [auth N] mmCIF format, chain GF [auth Z] mmCIF format, chain IE [auth T] mmCIF format, chain JE [auth T] mmCIF format, chain JG [auth f] mmCIF format, chain KG [auth f] mmCIF format, chain LH [auth l] mmCIF format, chain MI [auth r] mmCIF format, chain NI [auth r] mmCIF format, chain DB [auth B] mmCIF format, chain EB [auth B] mmCIF format, chain GC [auth H] mmCIF format, chain GD [auth N] mmCIF format, chain HF [auth Z] mmCIF format, chain MH [auth l]	DB [auth B] EB [auth B] FC [auth H] FD [auth N] GC [auth H] DB [auth B], EB [auth B], FC [auth H], FD [auth N], GC [auth H], GD [auth N], GF [auth Z], HF [auth Z], IE [auth T], JE [auth T], JG [auth f], KG [auth f], LH [auth l], MH [auth l], MI [auth r], NI [auth r]	2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE C₂₀ H₂₆ N₁₀ O₁₃ P₂ S₂ VQAGYJCYOLHZDH-ILXWUORBSA-N		Interactions Focus chain DB [auth B] Focus chain EB [auth B] Focus chain FC [auth H] Focus chain FD [auth N] Focus chain GC [auth H] Focus chain GD [auth N] Focus chain GF [auth Z] Focus chain HF [auth Z] Focus chain IE [auth T] Focus chain JE [auth T] Focus chain JG [auth f] Focus chain KG [auth f] Focus chain LH [auth l] Focus chain MH [auth l] Focus chain MI [auth r] Focus chain NI [auth r] Interactions & Density Focus chain DB [auth B] Focus chain EB [auth B] Focus chain FC [auth H] Focus chain FD [auth N] Focus chain GC [auth H] Focus chain GD [auth N] Focus chain GF [auth Z] Focus chain HF [auth Z] Focus chain IE [auth T] Focus chain JE [auth T] Focus chain JG [auth f] Focus chain KG [auth f] Focus chain LH [auth l] Focus chain MH [auth l] Focus chain MI [auth r] Focus chain NI [auth r]
SF4 Query on SF4 Download Ideal Coordinates CCD File SDF format, chain AI [auth p] SDF format, chain AJ [auth v] SDF format, chain HG [auth f] SDF format, chain IB [auth E] SDF format, chain JB [auth E] SDF format, chain JC [auth K] SDF format, chain JH [auth l] SDF format, chain KC [auth K] SDF format, chain LB [auth F] SDF format, chain LD [auth Q] SDF format, chain LF [auth c] SDF format, chain MB [auth F] SDF format, chain MF [auth c] SDF format, chain NB [auth F] SDF format, chain NE [auth W] SDF format, chain NG [auth i] SDF format, chain OD [auth R] SDF format, chain OE [auth W] SDF format, chain OG [auth i] SDF format, chain PC [auth L] SDF format, chain PE [auth X] SDF format, chain PF [auth d] SDF format, chain QB [auth F] SDF format, chain QG [auth j] SDF format, chain QH [auth o] SDF format, chain RC [auth L] SDF format, chain RD [auth R] SDF format, chain RE [auth X] SDF format, chain RG [auth j] SDF format, chain SB [auth F] SDF format, chain SC [auth L] SDF format, chain SD [auth R] SDF format, chain SE [auth X] SDF format, chain SF [auth d] SDF format, chain SH [auth p] SDF format, chain SI [auth u] SDF format, chain TB [auth F] SDF format, chain TC [auth L] SDF format, chain TD [auth R] SDF format, chain TF [auth d] SDF format, chain TH [auth p] SDF format, chain UD [auth R] SDF format, chain UH [auth p] SDF format, chain UI [auth v] SDF format, chain VD [auth R] SDF format, chain VI [auth v] SDF format, chain WD [auth R] SDF format, chain WF [auth d] SDF format, chain WG [auth j] SDF format, chain WH [auth p] SDF format, chain YH [auth p] SDF format, chain YI [auth v] SDF format, chain ZH [auth p] SDF format, chain ZI [auth v] SDF format, chain BB [auth B] SDF format, chain BJ [auth v] SDF format, chain DC [auth H] SDF format, chain DD [auth N] SDF format, chain EF [auth Z] SDF format, chain GE [auth T] SDF format, chain KI [auth r] SDF format, chain MC [auth L] SDF format, chain MD [auth Q] SDF format, chain NC [auth L] SDF format, chain OB [auth F] SDF format, chain OC [auth L] SDF format, chain OF [auth d] SDF format, chain PB [auth F] SDF format, chain PD [auth R] SDF format, chain PH [auth o] SDF format, chain QC [auth L] SDF format, chain QD [auth R] SDF format, chain QE [auth X] SDF format, chain QF [auth d] SDF format, chain RB [auth F] SDF format, chain RF [auth d] SDF format, chain RI [auth u] SDF format, chain SG [auth j] SDF format, chain TE [auth X] SDF format, chain TG [auth j] SDF format, chain UE [auth X] SDF format, chain UF [auth d] SDF format, chain UG [auth j] SDF format, chain VE [auth X] SDF format, chain VF [auth d] SDF format, chain VG [auth j] SDF format, chain VH [auth p] SDF format, chain WE [auth X] SDF format, chain WI [auth v] SDF format, chain XG [auth j] SDF format, chain XH [auth p] SDF format, chain XI [auth v] MOL2 format, chain AI [auth p] MOL2 format, chain AJ [auth v] MOL2 format, chain HG [auth f] MOL2 format, chain IB [auth E] MOL2 format, chain JB [auth E] MOL2 format, chain JC [auth K] MOL2 format, chain JH [auth l] MOL2 format, chain KC [auth K] MOL2 format, chain LB [auth F] MOL2 format, chain LD [auth Q] MOL2 format, chain LF [auth c] MOL2 format, chain MB [auth F] MOL2 format, chain MF [auth c] MOL2 format, chain NB [auth F] MOL2 format, chain NE [auth W] MOL2 format, chain NG [auth i] MOL2 format, chain OD [auth R] MOL2 format, chain OE [auth W] MOL2 format, chain OG [auth i] MOL2 format, chain PC [auth L] MOL2 format, chain PE [auth X] MOL2 format, chain PF [auth d] MOL2 format, chain QB [auth F] MOL2 format, chain QG [auth j] MOL2 format, chain QH [auth o] MOL2 format, chain RC [auth L] MOL2 format, chain RD [auth R] MOL2 format, chain RE [auth X] MOL2 format, chain RG [auth j] MOL2 format, chain SB [auth F] MOL2 format, chain SC [auth L] MOL2 format, chain SD [auth R] MOL2 format, chain SE [auth X] MOL2 format, chain SF [auth d] MOL2 format, chain SH [auth p] MOL2 format, chain SI [auth u] MOL2 format, chain TB [auth F] MOL2 format, chain TC [auth L] MOL2 format, chain TD [auth R] MOL2 format, chain TF [auth d] MOL2 format, chain TH [auth p] MOL2 format, chain UD [auth R] MOL2 format, chain UH [auth p] MOL2 format, chain UI [auth v] MOL2 format, chain VD [auth R] MOL2 format, chain VI [auth v] MOL2 format, chain WD [auth R] MOL2 format, chain WF [auth d] MOL2 format, chain WG [auth j] MOL2 format, chain WH [auth p] MOL2 format, chain YH [auth p] MOL2 format, chain YI [auth v] MOL2 format, chain ZH [auth p] MOL2 format, chain ZI [auth v] MOL2 format, chain BB [auth B] MOL2 format, chain BJ [auth v] MOL2 format, chain DC [auth H] MOL2 format, chain DD [auth N] MOL2 format, chain EF [auth Z] MOL2 format, chain GE [auth T] MOL2 format, chain KI [auth r] MOL2 format, chain MC [auth L] MOL2 format, chain MD [auth Q] MOL2 format, chain NC [auth L] MOL2 format, chain OB [auth F] MOL2 format, chain OC [auth L] MOL2 format, chain OF [auth d] MOL2 format, chain PB [auth F] MOL2 format, chain PD [auth R] MOL2 format, chain PH [auth o] MOL2 format, chain QC [auth L] MOL2 format, chain QD [auth R] MOL2 format, chain QE [auth X] MOL2 format, chain QF [auth d] MOL2 format, chain RB [auth F] MOL2 format, chain RF [auth d] MOL2 format, chain RI [auth u] MOL2 format, chain SG [auth j] MOL2 format, chain TE [auth X] MOL2 format, chain TG [auth j] MOL2 format, chain UE [auth X] MOL2 format, chain UF [auth d] MOL2 format, chain UG [auth j] MOL2 format, chain VE [auth X] MOL2 format, chain VF [auth d] MOL2 format, chain VG [auth j] MOL2 format, chain VH [auth p] MOL2 format, chain WE [auth X] MOL2 format, chain WI [auth v] MOL2 format, chain XG [auth j] MOL2 format, chain XH [auth p] MOL2 format, chain XI [auth v] mmCIF format, chain AI [auth p] mmCIF format, chain AJ [auth v] mmCIF format, chain HG [auth f] mmCIF format, chain IB [auth E] mmCIF format, chain JB [auth E] mmCIF format, chain JC [auth K] mmCIF format, chain JH [auth l] mmCIF format, chain KC [auth K] mmCIF format, chain LB [auth F] mmCIF format, chain LD [auth Q] mmCIF format, chain LF [auth c] mmCIF format, chain MB [auth F] mmCIF format, chain MF [auth c] mmCIF format, chain NB [auth F] mmCIF format, chain NE [auth W] mmCIF format, chain NG [auth i] mmCIF format, chain OD [auth R] mmCIF format, chain OE [auth W] mmCIF format, chain OG [auth i] mmCIF format, chain PC [auth L] mmCIF format, chain PE [auth X] mmCIF format, chain PF [auth d] mmCIF format, chain QB [auth F] mmCIF format, chain QG [auth j] mmCIF format, chain QH [auth o] mmCIF format, chain RC [auth L] mmCIF format, chain RD [auth R] mmCIF format, chain RE [auth X] mmCIF format, chain RG [auth j] mmCIF format, chain SB [auth F] mmCIF format, chain SC [auth L] mmCIF format, chain SD [auth R] mmCIF format, chain SE [auth X] mmCIF format, chain SF [auth d] mmCIF format, chain SH [auth p] mmCIF format, chain SI [auth u] mmCIF format, chain TB [auth F] mmCIF format, chain TC [auth L] mmCIF format, chain TD [auth R] mmCIF format, chain TF [auth d] mmCIF format, chain TH [auth p] mmCIF format, chain UD [auth R] mmCIF format, chain UH [auth p] mmCIF format, chain UI [auth v] mmCIF format, chain VD [auth R] mmCIF format, chain VI [auth v] mmCIF format, chain WD [auth R] mmCIF format, chain WF [auth d] mmCIF format, chain WG [auth j] mmCIF format, chain WH [auth p] mmCIF format, chain YH [auth p] mmCIF format, chain YI [auth v] mmCIF format, chain ZH [auth p] mmCIF format, chain ZI [auth v] mmCIF format, chain BB [auth B] mmCIF format, chain BJ [auth v] mmCIF format, chain DC [auth H] mmCIF format, chain DD [auth N] mmCIF format, chain EF [auth Z] mmCIF format, chain GE [auth T] mmCIF format, chain KI [auth r] mmCIF format, chain MC [auth L] mmCIF format, chain MD [auth Q] mmCIF format, chain NC [auth L] mmCIF format, chain OB [auth F] mmCIF format, chain OC [auth L] mmCIF format, chain OF [auth d] mmCIF format, chain PB [auth F] mmCIF format, chain PD [auth R] mmCIF format, chain PH [auth o] mmCIF format, chain QC [auth L] mmCIF format, chain QD [auth R] mmCIF format, chain QE [auth X] mmCIF format, chain QF [auth d] mmCIF format, chain RB [auth F] mmCIF format, chain RF [auth d] mmCIF format, chain RI [auth u] mmCIF format, chain SG [auth j] mmCIF format, chain TE [auth X] mmCIF format, chain TG [auth j] mmCIF format, chain UE [auth X] mmCIF format, chain UF [auth d] mmCIF format, chain UG [auth j] mmCIF format, chain VE [auth X] mmCIF format, chain VF [auth d] mmCIF format, chain VG [auth j] mmCIF format, chain VH [auth p] mmCIF format, chain WE [auth X] mmCIF format, chain WI [auth v] mmCIF format, chain XG [auth j] mmCIF format, chain XH [auth p] mmCIF format, chain XI [auth v]	AI [auth p] AJ [auth v] BB [auth B] BJ [auth v] DC [auth H] AI [auth p], AJ [auth v], BB [auth B], BJ [auth v], DC [auth H], DD [auth N], EF [auth Z], GE [auth T], HG [auth f], IB [auth E], JB [auth E], JC [auth K], JH [auth l], KC [auth K], KI [auth r], LB [auth F], LD [auth Q], LF [auth c], MB [auth F], MC [auth L], MD [auth Q], MF [auth c], NB [auth F], NC [auth L], NE [auth W], NG [auth i], OB [auth F], OC [auth L], OD [auth R], OE [auth W], OF [auth d], OG [auth i], PB [auth F], PC [auth L], PD [auth R], PE [auth X], PF [auth d], PH [auth o], QB [auth F], QC [auth L], QD [auth R], QE [auth X], QF [auth d], QG [auth j], QH [auth o], RB [auth F], RC [auth L], RD [auth R], RE [auth X], RF [auth d], RG [auth j], RI [auth u], SB [auth F], SC [auth L], SD [auth R], SE [auth X], SF [auth d], SG [auth j], SH [auth p], SI [auth u], TB [auth F], TC [auth L], TD [auth R], TE [auth X], TF [auth d], TG [auth j], TH [auth p], UD [auth R], UE [auth X], UF [auth d], UG [auth j], UH [auth p], UI [auth v], VD [auth R], VE [auth X], VF [auth d], VG [auth j], VH [auth p], VI [auth v], WD [auth R], WE [auth X], WF [auth d], WG [auth j], WH [auth p], WI [auth v], XG [auth j], XH [auth p], XI [auth v], YH [auth p], YI [auth v], ZH [auth p], ZI [auth v]	IRON/SULFUR CLUSTER Fe₄ S₄ LJBDFODJNLIPKO-UHFFFAOYSA-N		Interactions Focus chain AI [auth p] Focus chain AJ [auth v] Focus chain BB [auth B] Focus chain BJ [auth v] Focus chain DC [auth H] Focus chain DD [auth N] Focus chain EF [auth Z] Focus chain GE [auth T] Focus chain HG [auth f] Focus chain IB [auth E] Focus chain JB [auth E] Focus chain JC [auth K] Focus chain JH [auth l] Focus chain KC [auth K] Focus chain KI [auth r] Focus chain LB [auth F] Focus chain LD [auth Q] Focus chain LF [auth c] Focus chain MB [auth F] Focus chain MC [auth L] Focus chain MD [auth Q] Focus chain MF [auth c] Focus chain NB [auth F] Focus chain NC [auth L] Focus chain NE [auth W] Focus chain NG [auth i] Focus chain OB [auth F] Focus chain OC [auth L] Focus chain OD [auth R] Focus chain OE [auth W] Focus chain OF [auth d] Focus chain OG [auth i] Focus chain PB [auth F] Focus chain PC [auth L] Focus chain PD [auth R] Focus chain PE [auth X] Focus chain PF [auth d] Focus chain PH [auth o] Focus chain QB [auth F] Focus chain QC [auth L] Focus chain QD [auth R] Focus chain QE [auth X] Focus chain QF [auth d] Focus chain QG [auth j] Focus chain QH [auth o] Focus chain RB [auth F] Focus chain RC [auth L] Focus chain RD [auth R] Focus chain RE [auth X] Focus chain RF [auth d] Focus chain RG [auth j] Focus chain RI [auth u] Focus chain SB [auth F] Focus chain SC [auth L] Focus chain SD [auth R] Focus chain SE [auth X] Focus chain SF [auth d] Focus chain SG [auth j] Focus chain SH [auth p] Focus chain SI [auth u] Focus chain TB [auth F] Focus chain TC [auth L] Focus chain TD [auth R] Focus chain TE [auth X] Focus chain TF [auth d] Focus chain TG [auth j] Focus chain TH [auth p] Focus chain UD [auth R] Focus chain UE [auth X] Focus chain UF [auth d] Focus chain UG [auth j] Focus chain UH [auth p] Focus chain UI [auth v] Focus chain VD [auth R] Focus chain VE [auth X] Focus chain VF [auth d] Focus chain VG [auth j] Focus chain VH [auth p] Focus chain VI [auth v] Focus chain WD [auth R] Focus chain WE [auth X] Focus chain WF [auth d] Focus chain WG [auth j] Focus chain WH [auth p] Focus chain WI [auth v] Focus chain XG [auth j] Focus chain XH [auth p] Focus chain XI [auth v] Focus chain YH [auth p] Focus chain YI [auth v] Focus chain ZH [auth p] Focus chain ZI [auth v] Interactions & Density Focus chain AI [auth p] Focus chain AJ [auth v] Focus chain BB [auth B] Focus chain BJ [auth v] Focus chain DC [auth H] Focus chain DD [auth N] Focus chain EF [auth Z] Focus chain GE [auth T] Focus chain HG [auth f] Focus chain IB [auth E] Focus chain JB [auth E] Focus chain JC [auth K] Focus chain JH [auth l] Focus chain KC [auth K] Focus chain KI [auth r] Focus chain LB [auth F] Focus chain LD [auth Q] Focus chain LF [auth c] Focus chain MB [auth F] Focus chain MC [auth L] Focus chain MD [auth Q] Focus chain MF [auth c] Focus chain NB [auth F] Focus chain NC [auth L] Focus chain NE [auth W] Focus chain NG [auth i] Focus chain OB [auth F] Focus chain OC [auth L] Focus chain OD [auth R] Focus chain OE [auth W] Focus chain OF [auth d] Focus chain OG [auth i] Focus chain PB [auth F] Focus chain PC [auth L] Focus chain PD [auth R] Focus chain PE [auth X] Focus chain PF [auth d] Focus chain PH [auth o] Focus chain QB [auth F] Focus chain QC [auth L] Focus chain QD [auth R] Focus chain QE [auth X] Focus chain QF [auth d] Focus chain QG [auth j] Focus chain QH [auth o] Focus chain RB [auth F] Focus chain RC [auth L] Focus chain RD [auth R] Focus chain RE [auth X] Focus chain RF [auth d] Focus chain RG [auth j] Focus chain RI [auth u] Focus chain SB [auth F] Focus chain SC [auth L] Focus chain SD [auth R] Focus chain SE [auth X] Focus chain SF [auth d] Focus chain SG [auth j] Focus chain SH [auth p] Focus chain SI [auth u] Focus chain TB [auth F] Focus chain TC [auth L] Focus chain TD [auth R] Focus chain TE [auth X] Focus chain TF [auth d] Focus chain TG [auth j] Focus chain TH [auth p] Focus chain UD [auth R] Focus chain UE [auth X] Focus chain UF [auth d] Focus chain UG [auth j] Focus chain UH [auth p] Focus chain UI [auth v] Focus chain VD [auth R] Focus chain VE [auth X] Focus chain VF [auth d] Focus chain VG [auth j] Focus chain VH [auth p] Focus chain VI [auth v] Focus chain WD [auth R] Focus chain WE [auth X] Focus chain WF [auth d] Focus chain WG [auth j] Focus chain WH [auth p] Focus chain WI [auth v] Focus chain XG [auth j] Focus chain XH [auth p] Focus chain XI [auth v] Focus chain YH [auth p] Focus chain YI [auth v] Focus chain ZH [auth p] Focus chain ZI [auth v]
W Query on W Download Ideal Coordinates CCD File SDF format, chain CB [auth B] SDF format, chain ED [auth N] SDF format, chain FF [auth Z] SDF format, chain HE [auth T] SDF format, chain KH [auth l] SDF format, chain EC [auth H] SDF format, chain IG [auth f] SDF format, chain LI [auth r] MOL2 format, chain CB [auth B] MOL2 format, chain ED [auth N] MOL2 format, chain FF [auth Z] MOL2 format, chain HE [auth T] MOL2 format, chain KH [auth l] MOL2 format, chain EC [auth H] MOL2 format, chain IG [auth f] MOL2 format, chain LI [auth r] mmCIF format, chain CB [auth B] mmCIF format, chain ED [auth N] mmCIF format, chain FF [auth Z] mmCIF format, chain HE [auth T] mmCIF format, chain KH [auth l] mmCIF format, chain EC [auth H] mmCIF format, chain IG [auth f] mmCIF format, chain LI [auth r]	CB [auth B] EC [auth H] ED [auth N] FF [auth Z] HE [auth T] CB [auth B], EC [auth H], ED [auth N], FF [auth Z], HE [auth T], IG [auth f], KH [auth l], LI [auth r]	TUNGSTEN ION W FZFRVZDLZISPFJ-UHFFFAOYSA-N		Interactions Focus chain CB [auth B] Focus chain EC [auth H] Focus chain ED [auth N] Focus chain FF [auth Z] Focus chain HE [auth T] Focus chain IG [auth f] Focus chain KH [auth l] Focus chain LI [auth r] Interactions & Density Focus chain CB [auth B] Focus chain EC [auth H] Focus chain ED [auth N] Focus chain FF [auth Z] Focus chain HE [auth T] Focus chain IG [auth f] Focus chain KH [auth l] Focus chain LI [auth r]
ZN Query on ZN Download Ideal Coordinates CCD File SDF format, chain AE [auth S] SDF format, chain AF [auth Y] SDF format, chain FH [auth k] SDF format, chain WA [auth A] SDF format, chain XA [auth A] SDF format, chain XC [auth M] SDF format, chain ZB [auth G] SDF format, chain AG [auth e] SDF format, chain BE [auth S] SDF format, chain BF [auth Y] SDF format, chain EH [auth k] SDF format, chain EI [auth q] SDF format, chain FI [auth q] SDF format, chain YB [auth G] SDF format, chain YC [auth M] SDF format, chain ZF [auth e] MOL2 format, chain AE [auth S] MOL2 format, chain AF [auth Y] MOL2 format, chain FH [auth k] MOL2 format, chain WA [auth A] MOL2 format, chain XA [auth A] MOL2 format, chain XC [auth M] MOL2 format, chain ZB [auth G] MOL2 format, chain AG [auth e] MOL2 format, chain BE [auth S] MOL2 format, chain BF [auth Y] MOL2 format, chain EH [auth k] MOL2 format, chain EI [auth q] MOL2 format, chain FI [auth q] MOL2 format, chain YB [auth G] MOL2 format, chain YC [auth M] MOL2 format, chain ZF [auth e] mmCIF format, chain AE [auth S] mmCIF format, chain AF [auth Y] mmCIF format, chain FH [auth k] mmCIF format, chain WA [auth A] mmCIF format, chain XA [auth A] mmCIF format, chain XC [auth M] mmCIF format, chain ZB [auth G] mmCIF format, chain AG [auth e] mmCIF format, chain BE [auth S] mmCIF format, chain BF [auth Y] mmCIF format, chain EH [auth k] mmCIF format, chain EI [auth q] mmCIF format, chain FI [auth q] mmCIF format, chain YB [auth G] mmCIF format, chain YC [auth M] mmCIF format, chain ZF [auth e]	AE [auth S] AF [auth Y] AG [auth e] BE [auth S] BF [auth Y] AE [auth S], AF [auth Y], AG [auth e], BE [auth S], BF [auth Y], EH [auth k], EI [auth q], FH [auth k], FI [auth q], WA [auth A], XA [auth A], XC [auth M], YB [auth G], YC [auth M], ZB [auth G], ZF [auth e]	ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N		Interactions Focus chain AE [auth S] Focus chain AF [auth Y] Focus chain AG [auth e] Focus chain BE [auth S] Focus chain BF [auth Y] Focus chain EH [auth k] Focus chain EI [auth q] Focus chain FH [auth k] Focus chain FI [auth q] Focus chain WA [auth A] Focus chain XA [auth A] Focus chain XC [auth M] Focus chain YB [auth G] Focus chain YC [auth M] Focus chain ZB [auth G] Focus chain ZF [auth e] Interactions & Density Focus chain AE [auth S] Focus chain AF [auth Y] Focus chain AG [auth e] Focus chain BE [auth S] Focus chain BF [auth Y] Focus chain EH [auth k] Focus chain EI [auth q] Focus chain FH [auth k] Focus chain FI [auth q] Focus chain WA [auth A] Focus chain XA [auth A] Focus chain XC [auth M] Focus chain YB [auth G] Focus chain YC [auth M] Focus chain ZB [auth G] Focus chain ZF [auth e]
K Query on K Download Ideal Coordinates CCD File SDF format, chain BD [auth M] SDF format, chain BH [auth j] SDF format, chain BI [auth p] SDF format, chain CD [auth M] SDF format, chain CI [auth p] SDF format, chain DF [auth Y] SDF format, chain DH [auth j] SDF format, chain DJ [auth v] SDF format, chain FE [auth S] SDF format, chain FG [auth e] SDF format, chain GB [auth B] SDF format, chain GJ [auth v] SDF format, chain IH [auth k] SDF format, chain II [auth q] SDF format, chain IJ [auth v] SDF format, chain JF [auth Z] SDF format, chain JI [auth q] SDF format, chain LC [auth K] SDF format, chain ND [auth Q] SDF format, chain PG [auth i] SDF format, chain RH [auth o] SDF format, chain TI [auth u] SDF format, chain UB [auth F] SDF format, chain VB [auth F] SDF format, chain WC [auth L] SDF format, chain XD [auth R] SDF format, chain XE [auth X] SDF format, chain XF [auth d] SDF format, chain YD [auth R] SDF format, chain YF [auth d] SDF format, chain ZD [auth R] SDF format, chain AB [auth A] SDF format, chain AH [auth j] SDF format, chain CC [auth G] SDF format, chain CH [auth j] SDF format, chain CJ [auth v] SDF format, chain DG [auth e] SDF format, chain DI [auth p] SDF format, chain EE [auth S] SDF format, chain EG [auth e] SDF format, chain EJ [auth v] SDF format, chain FJ [auth v] SDF format, chain GG [auth e] SDF format, chain HJ [auth v] SDF format, chain JD [auth N] SDF format, chain KB [auth E] SDF format, chain LE [auth T] SDF format, chain NF [auth c] SDF format, chain PI [auth r] SDF format, chain UC [auth L] SDF format, chain VC [auth L] SDF format, chain WB [auth F] SDF format, chain XB [auth F] SDF format, chain YE [auth X] SDF format, chain YG [auth j] SDF format, chain ZE [auth X] SDF format, chain ZG [auth j] MOL2 format, chain BD [auth M] MOL2 format, chain BH [auth j] MOL2 format, chain BI [auth p] MOL2 format, chain CD [auth M] MOL2 format, chain CI [auth p] MOL2 format, chain DF [auth Y] MOL2 format, chain DH [auth j] MOL2 format, chain DJ [auth v] MOL2 format, chain FE [auth S] MOL2 format, chain FG [auth e] MOL2 format, chain GB [auth B] MOL2 format, chain GJ [auth v] MOL2 format, chain IH [auth k] MOL2 format, chain II [auth q] MOL2 format, chain IJ [auth v] MOL2 format, chain JF [auth Z] MOL2 format, chain JI [auth q] MOL2 format, chain LC [auth K] MOL2 format, chain ND [auth Q] MOL2 format, chain PG [auth i] MOL2 format, chain RH [auth o] MOL2 format, chain TI [auth u] MOL2 format, chain UB [auth F] MOL2 format, chain VB [auth F] MOL2 format, chain WC [auth L] MOL2 format, chain XD [auth R] MOL2 format, chain XE [auth X] MOL2 format, chain XF [auth d] MOL2 format, chain YD [auth R] MOL2 format, chain YF [auth d] MOL2 format, chain ZD [auth R] MOL2 format, chain AB [auth A] MOL2 format, chain AH [auth j] MOL2 format, chain CC [auth G] MOL2 format, chain CH [auth j] MOL2 format, chain CJ [auth v] MOL2 format, chain DG [auth e] MOL2 format, chain DI [auth p] MOL2 format, chain EE [auth S] MOL2 format, chain EG [auth e] MOL2 format, chain EJ [auth v] MOL2 format, chain FJ [auth v] MOL2 format, chain GG [auth e] MOL2 format, chain HJ [auth v] MOL2 format, chain JD [auth N] MOL2 format, chain KB [auth E] MOL2 format, chain LE [auth T] MOL2 format, chain NF [auth c] MOL2 format, chain PI [auth r] MOL2 format, chain UC [auth L] MOL2 format, chain VC [auth L] MOL2 format, chain WB [auth F] MOL2 format, chain XB [auth F] MOL2 format, chain YE [auth X] MOL2 format, chain YG [auth j] MOL2 format, chain ZE [auth X] MOL2 format, chain ZG [auth j] mmCIF format, chain BD [auth M] mmCIF format, chain BH [auth j] mmCIF format, chain BI [auth p] mmCIF format, chain CD [auth M] mmCIF format, chain CI [auth p] mmCIF format, chain DF [auth Y] mmCIF format, chain DH [auth j] mmCIF format, chain DJ [auth v] mmCIF format, chain FE [auth S] mmCIF format, chain FG [auth e] mmCIF format, chain GB [auth B] mmCIF format, chain GJ [auth v] mmCIF format, chain IH [auth k] mmCIF format, chain II [auth q] mmCIF format, chain IJ [auth v] mmCIF format, chain JF [auth Z] mmCIF format, chain JI [auth q] mmCIF format, chain LC [auth K] mmCIF format, chain ND [auth Q] mmCIF format, chain PG [auth i] mmCIF format, chain RH [auth o] mmCIF format, chain TI [auth u] mmCIF format, chain UB [auth F] mmCIF format, chain VB [auth F] mmCIF format, chain WC [auth L] mmCIF format, chain XD [auth R] mmCIF format, chain XE [auth X] mmCIF format, chain XF [auth d] mmCIF format, chain YD [auth R] mmCIF format, chain YF [auth d] mmCIF format, chain ZD [auth R] mmCIF format, chain AB [auth A] mmCIF format, chain AH [auth j] mmCIF format, chain CC [auth G] mmCIF format, chain CH [auth j] mmCIF format, chain CJ [auth v] mmCIF format, chain DG [auth e] mmCIF format, chain DI [auth p] mmCIF format, chain EE [auth S] mmCIF format, chain EG [auth e] mmCIF format, chain EJ [auth v] mmCIF format, chain FJ [auth v] mmCIF format, chain GG [auth e] mmCIF format, chain HJ [auth v] mmCIF format, chain JD [auth N] mmCIF format, chain KB [auth E] mmCIF format, chain LE [auth T] mmCIF format, chain NF [auth c] mmCIF format, chain PI [auth r] mmCIF format, chain UC [auth L] mmCIF format, chain VC [auth L] mmCIF format, chain WB [auth F] mmCIF format, chain XB [auth F] mmCIF format, chain YE [auth X] mmCIF format, chain YG [auth j] mmCIF format, chain ZE [auth X] mmCIF format, chain ZG [auth j]	AB [auth A] AH [auth j] BD [auth M] BH [auth j] BI [auth p] AB [auth A], AH [auth j], BD [auth M], BH [auth j], BI [auth p], CC [auth G], CD [auth M], CH [auth j], CI [auth p], CJ [auth v], DF [auth Y], DG [auth e], DH [auth j], DI [auth p], DJ [auth v], EE [auth S], EG [auth e], EJ [auth v], FE [auth S], FG [auth e], FJ [auth v], GB [auth B], GG [auth e], GJ [auth v], HJ [auth v], IH [auth k], II [auth q], IJ [auth v], JD [auth N], JF [auth Z], JI [auth q], KB [auth E], LC [auth K], LE [auth T], ND [auth Q], NF [auth c], PG [auth i], PI [auth r], RH [auth o], TI [auth u], UB [auth F], UC [auth L], VB [auth F], VC [auth L], WB [auth F], WC [auth L], XB [auth F], XD [auth R], XE [auth X], XF [auth d], YD [auth R], YE [auth X], YF [auth d], YG [auth j], ZD [auth R], ZE [auth X], ZG [auth j]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain AB [auth A] Focus chain AH [auth j] Focus chain BD [auth M] Focus chain BH [auth j] Focus chain BI [auth p] Focus chain CC [auth G] Focus chain CD [auth M] Focus chain CH [auth j] Focus chain CI [auth p] Focus chain CJ [auth v] Focus chain DF [auth Y] Focus chain DG [auth e] Focus chain DH [auth j] Focus chain DI [auth p] Focus chain DJ [auth v] Focus chain EE [auth S] Focus chain EG [auth e] Focus chain EJ [auth v] Focus chain FE [auth S] Focus chain FG [auth e] Focus chain FJ [auth v] Focus chain GB [auth B] Focus chain GG [auth e] Focus chain GJ [auth v] Focus chain HJ [auth v] Focus chain IH [auth k] Focus chain II [auth q] Focus chain IJ [auth v] Focus chain JD [auth N] Focus chain JF [auth Z] Focus chain JI [auth q] Focus chain KB [auth E] Focus chain LC [auth K] Focus chain LE [auth T] Focus chain ND [auth Q] Focus chain NF [auth c] Focus chain PG [auth i] Focus chain PI [auth r] Focus chain RH [auth o] Focus chain TI [auth u] Focus chain UB [auth F] Focus chain UC [auth L] Focus chain VB [auth F] Focus chain VC [auth L] Focus chain WB [auth F] Focus chain WC [auth L] Focus chain XB [auth F] Focus chain XD [auth R] Focus chain XE [auth X] Focus chain XF [auth d] Focus chain YD [auth R] Focus chain YE [auth X] Focus chain YF [auth d] Focus chain YG [auth j] Focus chain ZD [auth R] Focus chain ZE [auth X] Focus chain ZG [auth j] Interactions & Density Focus chain AB [auth A] Focus chain AH [auth j] Focus chain BD [auth M] Focus chain BH [auth j] Focus chain BI [auth p] Focus chain CC [auth G] Focus chain CD [auth M] Focus chain CH [auth j] Focus chain CI [auth p] Focus chain CJ [auth v] Focus chain DF [auth Y] Focus chain DG [auth e] Focus chain DH [auth j] Focus chain DI [auth p] Focus chain DJ [auth v] Focus chain EE [auth S] Focus chain EG [auth e] Focus chain EJ [auth v] Focus chain FE [auth S] Focus chain FG [auth e] Focus chain FJ [auth v] Focus chain GB [auth B] Focus chain GG [auth e] Focus chain GJ [auth v] Focus chain HJ [auth v] Focus chain IH [auth k] Focus chain II [auth q] Focus chain IJ [auth v] Focus chain JD [auth N] Focus chain JF [auth Z] Focus chain JI [auth q] Focus chain KB [auth E] Focus chain LC [auth K] Focus chain LE [auth T] Focus chain ND [auth Q] Focus chain NF [auth c] Focus chain PG [auth i] Focus chain PI [auth r] Focus chain RH [auth o] Focus chain TI [auth u] Focus chain UB [auth F] Focus chain UC [auth L] Focus chain VB [auth F] Focus chain VC [auth L] Focus chain WB [auth F] Focus chain WC [auth L] Focus chain XB [auth F] Focus chain XD [auth R] Focus chain XE [auth X] Focus chain XF [auth d] Focus chain YD [auth R] Focus chain YE [auth X] Focus chain YF [auth d] Focus chain YG [auth j] Focus chain ZD [auth R] Focus chain ZE [auth X] Focus chain ZG [auth j]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain ID [auth N] MOL2 format, chain ID [auth N] mmCIF format, chain ID [auth N]	ID [auth N]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain ID [auth N] Interactions & Density Focus chain ID [auth N]
H2S Query on H2S Download Ideal Coordinates CCD File SDF format, chain FB [auth B] SDF format, chain HC [auth H] SDF format, chain IF [auth Z] SDF format, chain KE [auth T] SDF format, chain LG [auth f] SDF format, chain NH [auth l] SDF format, chain OI [auth r] SDF format, chain HD [auth N] MOL2 format, chain FB [auth B] MOL2 format, chain HC [auth H] MOL2 format, chain IF [auth Z] MOL2 format, chain KE [auth T] MOL2 format, chain LG [auth f] MOL2 format, chain NH [auth l] MOL2 format, chain OI [auth r] MOL2 format, chain HD [auth N] mmCIF format, chain FB [auth B] mmCIF format, chain HC [auth H] mmCIF format, chain IF [auth Z] mmCIF format, chain KE [auth T] mmCIF format, chain LG [auth f] mmCIF format, chain NH [auth l] mmCIF format, chain OI [auth r] mmCIF format, chain HD [auth N]	FB [auth B] HC [auth H] HD [auth N] IF [auth Z] KE [auth T] FB [auth B], HC [auth H], HD [auth N], IF [auth Z], KE [auth T], LG [auth f], NH [auth l], OI [auth r]	HYDROSULFURIC ACID H₂ S RWSOTUBLDIXVET-UHFFFAOYSA-N		Interactions Focus chain FB [auth B] Focus chain HC [auth H] Focus chain HD [auth N] Focus chain IF [auth Z] Focus chain KE [auth T] Focus chain LG [auth f] Focus chain NH [auth l] Focus chain OI [auth r] Interactions & Density Focus chain FB [auth B] Focus chain HC [auth H] Focus chain HD [auth N] Focus chain IF [auth Z] Focus chain KE [auth T] Focus chain LG [auth f] Focus chain NH [auth l] Focus chain OI [auth r]
MG Query on MG Download Ideal Coordinates CCD File SDF format, chain HB [auth B] SDF format, chain KD [auth O] SDF format, chain KF [auth Z] SDF format, chain ME [auth T] SDF format, chain OH [auth l] SDF format, chain IC [auth H] SDF format, chain MG [auth f] SDF format, chain QI [auth r] MOL2 format, chain HB [auth B] MOL2 format, chain KD [auth O] MOL2 format, chain KF [auth Z] MOL2 format, chain ME [auth T] MOL2 format, chain OH [auth l] MOL2 format, chain IC [auth H] MOL2 format, chain MG [auth f] MOL2 format, chain QI [auth r] mmCIF format, chain HB [auth B] mmCIF format, chain KD [auth O] mmCIF format, chain KF [auth Z] mmCIF format, chain ME [auth T] mmCIF format, chain OH [auth l] mmCIF format, chain IC [auth H] mmCIF format, chain MG [auth f] mmCIF format, chain QI [auth r]	HB [auth B] IC [auth H] KD [auth O] KF [auth Z] ME [auth T] HB [auth B], IC [auth H], KD [auth O], KF [auth Z], ME [auth T], MG [auth f], OH [auth l], QI [auth r]	MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N		Interactions Focus chain HB [auth B] Focus chain IC [auth H] Focus chain KD [auth O] Focus chain KF [auth Z] Focus chain ME [auth T] Focus chain MG [auth f] Focus chain OH [auth l] Focus chain QI [auth r] Interactions & Density Focus chain HB [auth B] Focus chain IC [auth H] Focus chain KD [auth O] Focus chain KF [auth Z] Focus chain ME [auth T] Focus chain MG [auth f] Focus chain OH [auth l] Focus chain QI [auth r]
NA Query on NA Download Ideal Coordinates CCD File SDF format, chain BC [auth G] SDF format, chain CG [auth e] SDF format, chain HI [auth q] SDF format, chain ZA [auth A] SDF format, chain AD [auth M] SDF format, chain DE [auth S] SDF format, chain HH [auth k] MOL2 format, chain BC [auth G] MOL2 format, chain CG [auth e] MOL2 format, chain HI [auth q] MOL2 format, chain ZA [auth A] MOL2 format, chain AD [auth M] MOL2 format, chain DE [auth S] MOL2 format, chain HH [auth k] mmCIF format, chain BC [auth G] mmCIF format, chain CG [auth e] mmCIF format, chain HI [auth q] mmCIF format, chain ZA [auth A] mmCIF format, chain AD [auth M] mmCIF format, chain DE [auth S] mmCIF format, chain HH [auth k]	AD [auth M] BC [auth G] CG [auth e] DE [auth S] HH [auth k] AD [auth M], BC [auth G], CG [auth e], DE [auth S], HH [auth k], HI [auth q], ZA [auth A]	SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N		Interactions Focus chain AD [auth M] Focus chain BC [auth G] Focus chain CG [auth e] Focus chain DE [auth S] Focus chain HH [auth k] Focus chain HI [auth q] Focus chain ZA [auth A] Interactions & Density Focus chain AD [auth M] Focus chain BC [auth G] Focus chain CG [auth e] Focus chain DE [auth S] Focus chain HH [auth k] Focus chain HI [auth q] Focus chain ZA [auth A]

Modified Residues 1 Unique
ID	Chains	Type	Formula	2D Diagram	Parent
KCX Query on KCX	A EA [auth e] G KA [auth k] M A, EA [auth e], G, KA [auth k], M, QA [auth q], S, Y	L-PEPTIDE LINKING	C₇ H₁₄ N₂ O₄		LYS

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.55 ?
R-Value Free: 0.259
R-Value Work: 0.229
R-Value Observed: 0.231
Space Group: P 1

Unit Cell:

Length ( ? )	Angle ( ? )
a = 174.183	α = 89.98
b = 173.681	β = 95.42
c = 183.162	γ = 92.14

Software Package:

Software Name	Purpose
PHENIX	refinement
PDB_EXTRACT	data extraction
XDS	data reduction
SCALA	data scaling
PHASER	phasing

Structure Validation

View Full Validation Report

Ligand Structure Quality Assessment

Entry History & Funding Information

Deposition Data

Released Date: 2016-10-19

Deposition Author(s):

Wagner, T.

Ermler, U.

Shima, S.

Funding Organization	Location	Grant Number
Max Planck Society	Germany	--
PRESTO	Japan	--

Revision History (Full details and data files)

Version 1.0: 2016-10-19
Type: Initial release
Version 1.1: 2016-12-21
Changes: Database references
Version 1.2: 2019-02-20
Changes: Advisory, Data collection, Derived calculations
Version 1.3: 2024-01-17
Changes: Data collection, Database references, Derived calculations, Refinement description