Structure of PDB 6vhe Chain C Binding Site BS01

Receptor Information

>6vhe Chain C (length=255) Species: 1280 (Staphylococcus aureus)

GPGAYISLNYHSPTIGMHQNLTVILPEDQSFFNSDTTVKPLKTLMLLHGL
SSDETTYMRYTSIERYANEHKLAVIMPNVDHSAYANMAYGHSYYDYILEV
YDYVHQIFPLSKKRDDNFIAGHSMGGYGTIKFALTQGDKFAKAVPLSAVF
EAQNLMDLEWNDFSKEAIIGNLSSVKGTEHDPYYLLDKAVAEDKQIPKLL
IMCGKQDFLYQDNLDFIDYLSRINVPYQFEDGPGDHDYAYWDQAIKRAIT
WMVND

Ligand information

• Ligand ID: 6WG
• InChI: InChI=1S/C12H15NO/c14-10-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2/t12-/m1/s1
• InChIKey: MUZIXORETQNNBG-GFCCVEGCSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: c1ccc(cc1)[C@H]2CCCCN2C=O
  CACTVS 3.385: O=CN1CCCC[C@@H]1c2ccccc2
  CACTVS 3.385: O=CN1CCCC[CH]1c2ccccc2
  OpenEye OEToolkits 2.0.5: c1ccc(cc1)C2CCCCN2C=O
• Formula: C12 H15 N O
• Name: (2~{R})-2-phenylpiperidine-1-carbaldehyde
• ZINC: ZINC000039235004
• PDB chain: 6vhe Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6vhe Structural Basis for the Inhibitor and Substrate Specificity of the Unique Fph Serine Hydrolases of Staphylococcus aureus .
• Resolution: 1.94 Å
• Binding residue (original residue number in PDB): S121 M122 V147 N152 L153 H234
• Binding residue (residue number reindexed from 1): S123 M124 V149 N154 L155 H236
• 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:6vhe, PDBe:6vhe, PDBj:6vhe
• PDBsum: 6vhe
• PubMed: 32865965
• UniProt: Q2FUY3