Structure of PDB 4wgf Chain H Binding Site BS01

Receptor Information
>4wgf Chain H (length=202) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFTYKRLDKNDAAVLFVDHQAGLLSLVRDFSPDEFKNNVLALADIARFFN
LPTILTTSFEDGPNGPLVPELKEMFPQAPYIARPGNINAWDNEDFVKAVK
ATGKKQLIIAGVVTDVCVAFPTLSALEEGFDVFVVTDASGTFNPVVRDAA
WARMTAAGAQLMNWFSVGCELHRDWRNDIEGFGAILGGHLPAYANLIQSF
GT
Ligand information
Ligand IDHX2
InChIInChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKeyOHMBHFSEKCCCBW-PHDIDXHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H](CC[C@@H](C)O)O
CACTVS 3.370C[C@@H](O)CC[C@@H](C)O
ACDLabs 12.01OC(C)CCC(O)C
OpenEye OEToolkits 1.7.0CC(CCC(C)O)O
CACTVS 3.370C[CH](O)CC[CH](C)O
FormulaC6 H14 O2
Name(2R,5R)-hexane-2,5-diol
ChEMBL
DrugBank
ZINCZINC000000388716
PDB chain4wgf Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4wgf Crystal Structure of a Hidden Protein, YcaC, a Putative Cysteine Hydrolase from Pseudomonas aeruginosa, with and without an Acrylamide Adduct.
Resolution2.34021 Å
Binding residue
(original residue number in PDB)		L25 K37
Binding residue
(residue number reindexed from 1)		L24 K36
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:4wgf, PDBe:4wgf, PDBj:4wgf
PDBsum4wgf
PubMed26184183
UniProtQ9I4D6

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