Structure of PDB 3hi4 Chain A Binding Site BS01

Receptor Information

>3hi4 Chain A (length=271) Species: 294 (Pseudomonas fluorescens)

STFVAKDGTQIYFKDWGSGKPVLFSHGWPLDADMWEYQMEYLSSRGYRTI
AFDRRGFGRSDQPWTGNDYDTFADDIAQLIEHLDLKEVTLVGFSMGGGDV
ARYIARHGSARVAGLVLLGAVTPLFGQKPDYPQGVPLDVFARFKTELLKD
RAQFISDFNAPFYGINKGQVVSQGVQTQTLQIALLASLKATVDCVTAFAE
TDFRPDMAKIDVPTLVIHGDGDQIVPFETTGKVAAELIKGAELKVYKDAP
HGFAVTHAQQLNEDLLAFLKR

Ligand information

• Ligand ID: ACT
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
• InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-M
• SMILES:
  ACDLabs 10.04: [O-]C(=O)C
  OpenEye OEToolkits 1.5.0: CC(=O)[O-]
  CACTVS 3.341: CC([O-])=O
• Formula: C2 H3 O2
• Name: ACETATE ION
• DrugBank: DB14511
• PDB chain: 3hi4 Chain A Residue 272

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hi4 Switching catalysis from hydrolysis to perhydrolysis in Pseudomonas fluorescens esterase.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): W28 S94 M95 F198
• Binding residue (residue number reindexed from 1): W28 S94 M95 F198
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): W28 S94 M95 G119 D222 H251
• Catalytic site (residue number reindexed from 1): W28 S94 M95 G119 D222 H251
• Enzyme Commision number: 1.-.-.-
  3.1.1.2: arylesterase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004064 arylesterase activity
• GO:0004601 peroxidase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0098869 cellular oxidant detoxification

External links

• PDB: RCSB:3hi4, PDBe:3hi4, PDBj:3hi4
• PDBsum: 3hi4
• PubMed: 20112920
• UniProt: P22862|ESTE_PSEFL Arylesterase (Gene Name=estF)