Structure of PDB 8vfr Chain A Binding Site BS03

Receptor Information

>8vfr Chain A (length=393) Species: 316058 (Rhodopseudomonas palustris HaA2)

TIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHA
VLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVL
SPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGL
KQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLA
PGGFGACIHAFTDTGEITPDEAPLLVRSLLSGALQETVNGIGAAVYCLAR
FPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEG
EKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARL
EGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA

Ligand information

• Ligand ID: E5X
• InChI: InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)
• InChIKey: WWYFPDXEIFBNKE-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OCc1ccc(cc1)C(O)=O
  OpenEye OEToolkits 2.0.7: c1cc(ccc1CO)C(=O)O
• Formula: C8 H8 O3
• Name: 4-(hydroxymethyl)benzoic acid
• ChEMBL: CHEMBL4636837
• ZINC: ZINC000000135484
• PDB chain: 8vfr Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8vfr Engineering Peroxygenase Activity into Cytochrome P450 Monooxygenases through Modification of the Oxygen Binding Region
• Resolution: 2.018 Å
• Binding residue (original residue number in PDB): S95 L98 F182 S244 S247
• Binding residue (residue number reindexed from 1): S79 L82 F166 S228 S231
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0005506 iron ion binding
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0020037 heme binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:8vfr, PDBe:8vfr, PDBj:8vfr
• PDBsum: 8vfr
• UniProt: Q2IU02