8CFO

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment F04

PDB DOI: https://doi.org/10.2210/pdb8CFO/pdb

Classification: HYDROLASE
Organism(s): Pseudomonas aeruginosa PAO1
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2023-02-03 Released: 2024-02-21
Deposition Author(s): Malecki, P.H., Gawel, M., Stepniewska, M., Brzezinski, K.
Funding Organization(s): Polish National Science Centre

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.13 ?
R-Value Free: 0.219
R-Value Work: 0.171
R-Value Observed: 0.172

Starting Model: experimental
View more details

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.0 of the entry. See complete history.

Literature

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with fragment F2X-Entry F04

Malecki, P.H., Gawel, M., Stepniewska, M., Brzezinski, K.

To be published.

Macromolecule Content

Total Structure Weight: 216.16 kDa
Atom Count: 15,976
Modelled Residue Count: 1,846
Deposited Residue Count: 1,888
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Adenosylhomocysteinase	A, B, C, D	472	Pseudomonas aeruginosa PAO1	Mutation(s): 0 Gene Names: ahcY, sahH, PA0432 EC: 3.3.1.1 (PDB Primary Data), 3.13.2.1 (UniProt)
UniProt
Find proteins for Q9I685 (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)) Explore Q9I685 Go to UniProtKB: Q9I685
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9I685
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 6 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NAD Query on NAD Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain KA [auth D] SDF format, chain Q [auth B] SDF format, chain X [auth C] MOL2 format, chain E [auth A] MOL2 format, chain KA [auth D] MOL2 format, chain Q [auth B] MOL2 format, chain X [auth C] mmCIF format, chain E [auth A] mmCIF format, chain KA [auth D] mmCIF format, chain Q [auth B] mmCIF format, chain X [auth C]	E [auth A], KA [auth D], Q [auth B], X [auth C]	NICOTINAMIDE-ADENINE-DINUCLEOTIDE C₂₁ H₂₇ N₇ O₁₄ P₂ BAWFJGJZGIEFAR-NNYOXOHSSA-N		Interactions Focus chain E [auth A] Focus chain KA [auth D] Focus chain Q [auth B] Focus chain X [auth C] Interactions & Density Focus chain E [auth A] Focus chain KA [auth D] Focus chain Q [auth B] Focus chain X [auth C]
RB7 (Subject of Investigation/LOI) Query on RB7 Download Ideal Coordinates CCD File SDF format, chain GA [auth C] SDF format, chain HA [auth C] SDF format, chain IA [auth C] SDF format, chain JA [auth C] SDF format, chain L [auth A] SDF format, chain M [auth A] SDF format, chain N [auth A] SDF format, chain O [auth A] SDF format, chain P [auth A] SDF format, chain SA [auth D] SDF format, chain TA [auth D] SDF format, chain UA [auth D] SDF format, chain V [auth B] SDF format, chain W [auth B] MOL2 format, chain GA [auth C] MOL2 format, chain HA [auth C] MOL2 format, chain IA [auth C] MOL2 format, chain JA [auth C] MOL2 format, chain L [auth A] MOL2 format, chain M [auth A] MOL2 format, chain N [auth A] MOL2 format, chain O [auth A] MOL2 format, chain P [auth A] MOL2 format, chain SA [auth D] MOL2 format, chain TA [auth D] MOL2 format, chain UA [auth D] MOL2 format, chain V [auth B] MOL2 format, chain W [auth B] mmCIF format, chain GA [auth C] mmCIF format, chain HA [auth C] mmCIF format, chain IA [auth C] mmCIF format, chain JA [auth C] mmCIF format, chain L [auth A] mmCIF format, chain M [auth A] mmCIF format, chain N [auth A] mmCIF format, chain O [auth A] mmCIF format, chain P [auth A] mmCIF format, chain SA [auth D] mmCIF format, chain TA [auth D] mmCIF format, chain UA [auth D] mmCIF format, chain V [auth B] mmCIF format, chain W [auth B]	GA [auth C] HA [auth C] IA [auth C] JA [auth C] L [auth A] GA [auth C], HA [auth C], IA [auth C], JA [auth C], L [auth A], M [auth A], N [auth A], O [auth A], P [auth A], SA [auth D], TA [auth D], UA [auth D], V [auth B], W [auth B]	N-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine C₁₁ H₁₆ Br N O₂ S ODRAFWBQWMPBEH-UHFFFAOYSA-N		Interactions Focus chain GA [auth C] Focus chain HA [auth C] Focus chain IA [auth C] Focus chain JA [auth C] Focus chain L [auth A] Focus chain M [auth A] Focus chain N [auth A] Focus chain O [auth A] Focus chain P [auth A] Focus chain SA [auth D] Focus chain TA [auth D] Focus chain UA [auth D] Focus chain V [auth B] Focus chain W [auth B] Interactions & Density Focus chain GA [auth C] Focus chain HA [auth C] Focus chain IA [auth C] Focus chain JA [auth C] Focus chain L [auth A] Focus chain M [auth A] Focus chain N [auth A] Focus chain O [auth A] Focus chain P [auth A] Focus chain SA [auth D] Focus chain TA [auth D] Focus chain UA [auth D] Focus chain V [auth B] Focus chain W [auth B]
ADE Query on ADE Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain LA [auth D] SDF format, chain R [auth B] SDF format, chain Y [auth C] MOL2 format, chain F [auth A] MOL2 format, chain LA [auth D] MOL2 format, chain R [auth B] MOL2 format, chain Y [auth C] mmCIF format, chain F [auth A] mmCIF format, chain LA [auth D] mmCIF format, chain R [auth B] mmCIF format, chain Y [auth C]	F [auth A], LA [auth D], R [auth B], Y [auth C]	ADENINE C₅ H₅ N₅ GFFGJBXGBJISGV-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Focus chain LA [auth D] Focus chain R [auth B] Focus chain Y [auth C] Interactions & Density Focus chain F [auth A] Focus chain LA [auth D] Focus chain R [auth B] Focus chain Y [auth C]
PO4 Query on PO4 Download Ideal Coordinates CCD File SDF format, chain BA [auth C] SDF format, chain CA [auth C] SDF format, chain DA [auth C] SDF format, chain EA [auth C] SDF format, chain FA [auth C] SDF format, chain H [auth A] SDF format, chain I [auth A] SDF format, chain J [auth A] SDF format, chain K [auth A] SDF format, chain OA [auth D] SDF format, chain PA [auth D] SDF format, chain QA [auth D] SDF format, chain RA [auth D] SDF format, chain T [auth B] SDF format, chain U [auth B] MOL2 format, chain BA [auth C] MOL2 format, chain CA [auth C] MOL2 format, chain DA [auth C] MOL2 format, chain EA [auth C] MOL2 format, chain FA [auth C] MOL2 format, chain H [auth A] MOL2 format, chain I [auth A] MOL2 format, chain J [auth A] MOL2 format, chain K [auth A] MOL2 format, chain OA [auth D] MOL2 format, chain PA [auth D] MOL2 format, chain QA [auth D] MOL2 format, chain RA [auth D] MOL2 format, chain T [auth B] MOL2 format, chain U [auth B] mmCIF format, chain BA [auth C] mmCIF format, chain CA [auth C] mmCIF format, chain DA [auth C] mmCIF format, chain EA [auth C] mmCIF format, chain FA [auth C] mmCIF format, chain H [auth A] mmCIF format, chain I [auth A] mmCIF format, chain J [auth A] mmCIF format, chain K [auth A] mmCIF format, chain OA [auth D] mmCIF format, chain PA [auth D] mmCIF format, chain QA [auth D] mmCIF format, chain RA [auth D] mmCIF format, chain T [auth B] mmCIF format, chain U [auth B]	BA [auth C] CA [auth C] DA [auth C] EA [auth C] FA [auth C] BA [auth C], CA [auth C], DA [auth C], EA [auth C], FA [auth C], H [auth A], I [auth A], J [auth A], K [auth A], OA [auth D], PA [auth D], QA [auth D], RA [auth D], T [auth B], U [auth B]	PHOSPHATE ION O₄ P NBIIXXVUZAFLBC-UHFFFAOYSA-K		Interactions Focus chain BA [auth C] Focus chain CA [auth C] Focus chain DA [auth C] Focus chain EA [auth C] Focus chain FA [auth C] Focus chain H [auth A] Focus chain I [auth A] Focus chain J [auth A] Focus chain K [auth A] Focus chain OA [auth D] Focus chain PA [auth D] Focus chain QA [auth D] Focus chain RA [auth D] Focus chain T [auth B] Focus chain U [auth B] Interactions & Density Focus chain BA [auth C] Focus chain CA [auth C] Focus chain DA [auth C] Focus chain EA [auth C] Focus chain FA [auth C] Focus chain H [auth A] Focus chain I [auth A] Focus chain J [auth A] Focus chain K [auth A] Focus chain OA [auth D] Focus chain PA [auth D] Focus chain QA [auth D] Focus chain RA [auth D] Focus chain T [auth B] Focus chain U [auth B]
DMS Query on DMS Download Ideal Coordinates CCD File SDF format, chain MA [auth D] SDF format, chain Z [auth C] MOL2 format, chain MA [auth D] MOL2 format, chain Z [auth C] mmCIF format, chain MA [auth D] mmCIF format, chain Z [auth C]	MA [auth D], Z [auth C]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain MA [auth D] Focus chain Z [auth C] Interactions & Density Focus chain MA [auth D] Focus chain Z [auth C]
K Query on K Download Ideal Coordinates CCD File SDF format, chain AA [auth C] SDF format, chain G [auth A] SDF format, chain NA [auth D] SDF format, chain S [auth B] MOL2 format, chain AA [auth C] MOL2 format, chain G [auth A] MOL2 format, chain NA [auth D] MOL2 format, chain S [auth B] mmCIF format, chain AA [auth C] mmCIF format, chain G [auth A] mmCIF format, chain NA [auth D] mmCIF format, chain S [auth B]	AA [auth C], G [auth A], NA [auth D], S [auth B]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain AA [auth C] Focus chain G [auth A] Focus chain NA [auth D] Focus chain S [auth B] Interactions & Density Focus chain AA [auth C] Focus chain G [auth A] Focus chain NA [auth D] Focus chain S [auth B]