Structure of PDB 6wcx Chain C Binding Site BS01

Receptor Information
>6wcx Chain C (length=255) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPGAYISLNYHSPTIGMHQNLTVILPEDQSFFNSDTTVKPLKTLMLLHGL
SSDETTYMRYTSIERYANEHKLAVIMPNVDHSAYANMAYGHSYYDYILEV
YDYVHQIFPLSKKRDDNFIAGHSMGGYGTIKFALTQGDKFAKAVPLSAVF
EAQNLMDLEWNDFSKEAIIGNLSSVKGTEHDPYYLLDKAVAEDKQIPKLL
IMCGKQDFLYQDNLDFIDYLSRINVPYQFEDGPGDHDYAYWDQAIKRAIT
WMVND
Ligand information
Ligand IDHE4
InChIInChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChIKeyBBMCTIGTTCKYKF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OCCCCCCC
CACTVS 3.341
OpenEye OEToolkits 1.5.0
CCCCCCCO
FormulaC7 H16 O
NameHEPTAN-1-OL
ChEMBLCHEMBL273459
DrugBank
ZINCZINC000001666984
PDB chain6wcx Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6wcx Structural Basis for the Inhibitor and Substrate Specificity of the Unique Fph Serine Hydrolases of Staphylococcus aureus .
Resolution2.89 Å
Binding residue
(original residue number in PDB)
G47 L48 S121 M122 N152
Binding residue
(residue number reindexed from 1)
G49 L50 S123 M124 N154
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.2.12: S-formylglutathione hydrolase.
Gene Ontology
Molecular Function
GO:0016788 hydrolase activity, acting on ester bonds
GO:0018738 S-formylglutathione hydrolase activity
Biological Process
GO:0046294 formaldehyde catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:6wcx, PDBe:6wcx, PDBj:6wcx
PDBsum6wcx
PubMed32865965
UniProtQ2FUY3

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