7B61

Crystal structure of MurE from E.coli in complex with Z57299526

PDB DOI: https://doi.org/10.2210/pdb7B61/pdb

Classification: BIOSYNTHETIC PROTEIN
Organism(s): Escherichia coli K-12
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2020-12-07 Released: 2021-01-13
Deposition Author(s): Koekemoer, L., Steindel, M., Fairhead, M., Talon, R., Douangamath, A., Arrowsmith, C.H., Edwards, A.M., Bountra, C., von Delft, F., Krojer, T., Structural Genomics Consortium (SGC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.65 ?
R-Value Free: 0.227
R-Value Work: 0.193
R-Value Observed: 0.195

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

Crystal structure of MurE from E.coli

Koekemoer, L., Steindel, M., Fairhead, M., Talon, R., Douangamath, A., Arrowsmith, C.H., Edwards, A.M., Bountra, C., von Delft, F., Krojer, T.

To be published.

Macromolecule Content

Total Structure Weight: 108.51 kDa
Atom Count: 7,803
Modelled Residue Count: 959
Deposited Residue Count: 992
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase	A, B	496	Escherichia coli K-12	Mutation(s): 0 Gene Names: murE, b0085, JW0083 EC: 6.3.2.13
UniProt
Find proteins for P22188 (Escherichia coli (strain K12)) Explore P22188 Go to UniProtKB: P22188
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P22188
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
T3Z Query on T3Z Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain H [auth B] MOL2 format, chain E [auth A] MOL2 format, chain H [auth B] mmCIF format, chain E [auth A] mmCIF format, chain H [auth B]	E [auth A], H [auth B]	(R)-N-(1-cyclopropylethyl)-6-methylpicolinamide C₁₂ H₁₆ N₂ O HZPLHNFJXLSHCY-SECBINFHSA-N		Interactions Focus chain E [auth A] Focus chain H [auth B] Interactions & Density Focus chain E [auth A] Focus chain H [auth B]
SYQ (Subject of Investigation/LOI) Query on SYQ Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain K [auth B] MOL2 format, chain D [auth A] MOL2 format, chain K [auth B] mmCIF format, chain D [auth A] mmCIF format, chain K [auth B]	D [auth A], K [auth B]	(S)-N-(1-cyclopropylethyl)-6-methylpicolinamide C₁₂ H₁₆ N₂ O HZPLHNFJXLSHCY-VIFPVBQESA-N		Interactions Focus chain D [auth A] Focus chain K [auth B] Interactions & Density Focus chain D [auth A] Focus chain K [auth B]
CIT Query on CIT Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain I [auth B] MOL2 format, chain C [auth A] MOL2 format, chain I [auth B] mmCIF format, chain C [auth A] mmCIF format, chain I [auth B]	C [auth A], I [auth B]	CITRIC ACID C₆ H₈ O₇ KRKNYBCHXYNGOX-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain I [auth B] Interactions & Density Focus chain C [auth A] Focus chain I [auth B]
DMS Query on DMS Download Ideal Coordinates CCD File SDF format, chain J [auth B] MOL2 format, chain J [auth B] mmCIF format, chain J [auth B]	J [auth B]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain J [auth B] Interactions & Density Focus chain J [auth B]
IPA Query on IPA Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain G [auth A] SDF format, chain L [auth B] SDF format, chain M [auth B] MOL2 format, chain F [auth A] MOL2 format, chain G [auth A] MOL2 format, chain L [auth B] MOL2 format, chain M [auth B] mmCIF format, chain F [auth A] mmCIF format, chain G [auth A] mmCIF format, chain L [auth B] mmCIF format, chain M [auth B]	F [auth A], G [auth A], L [auth B], M [auth B]	ISOPROPYL ALCOHOL C₃ H₈ O KFZMGEQAYNKOFK-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Focus chain G [auth A] Focus chain L [auth B] Focus chain M [auth B] Interactions & Density Focus chain F [auth A] Focus chain G [auth A] Focus chain L [auth B] Focus chain M [auth B]