Structure of PDB 6wcx Chain B Binding Site BS01

Receptor Information

>6wcx Chain B (length=255) Species: 1280 (Staphylococcus aureus)

GPGAYISLNYHSPTIGMHQNLTVILPEDQSFFNSDTTVKPLKTLMLLHGL
SSDETTYMRYTSIERYANEHKLAVIMPNVDHSAYANMAYGHSYYDYILEV
YDYVHQIFPLSKKRDDNFIAGHSMGGYGTIKFALTQGDKFAKAVPLSAVF
EAQNLMDLEWNDFSKEAIIGNLSSVKGTEHDPYYLLDKAVAEDKQIPKLL
IMCGKQDFLYQDNLDFIDYLSRINVPYQFEDGPGDHDYAYWDQAIKRAIT
WMVND

Ligand information

• Ligand ID: HE4
• InChI: InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
• InChIKey: BBMCTIGTTCKYKF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: OCCCCCCC
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CCCCCCCO
• Formula: C7 H16 O
• Name: HEPTAN-1-OL
• ChEMBL: CHEMBL273459
• ZINC: ZINC000001666984
• PDB chain: 6wcx Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6wcx Structural Basis for the Inhibitor and Substrate Specificity of the Unique Fph Serine Hydrolases of Staphylococcus aureus .
• Resolution: 2.89 Å
• Binding residue (original residue number in PDB): L48 S121 M122 N152
• Binding residue (residue number reindexed from 1): L50 S123 M124 N154
• Annotation score: 1

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

External links

• PDB: RCSB:6wcx, PDBe:6wcx, PDBj:6wcx
• PDBsum: 6wcx
• PubMed: 32865965
• UniProt: Q2FUY3