Structure of PDB 8vfr Chain A Binding Site BS02

Receptor Information
>8vfr Chain A (length=393) Species: 316058 (Rhodopseudomonas palustris HaA2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHA
VLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVL
SPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGL
KQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLA
PGGFGACIHAFTDTGEITPDEAPLLVRSLLSGALQETVNGIGAAVYCLAR
FPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEG
EKVLMFLGSANRDPRRWSDPDLYDITRKTSGHVGFGSGVHMCVGQLVARL
EGEVMLSALARKVAAIDIDGPVKRRFNNTLRGLESLPVKLTPA
Ligand information
Ligand ID4MA
InChIInChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKeyLPNBBFKOUUSUDB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)O
CACTVS 3.341Cc1ccc(cc1)C(O)=O
ACDLabs 10.04O=C(O)c1ccc(cc1)C
FormulaC8 H8 O2
Name4-METHYLBENZOIC ACID;
P-METHYLBENZOIC ACID
ChEMBLCHEMBL21708
DrugBank
ZINCZINC000000330134
PDB chain8vfr Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8vfr Engineering Peroxygenase Activity into Cytochrome P450 Monooxygenases through Modification of the Oxygen Binding Region
Resolution2.018 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 score1
Enzymatic activity
Enzyme Commision number ?
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

View graph for
Molecular Function
External links
PDB RCSB:8vfr, PDBe:8vfr, PDBj:8vfr
PDBsum8vfr
PubMed
UniProtQ2IU02

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