Structure of PDB 8vfp Chain A Binding Site BS01

Receptor Information
>8vfp 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 chain8vfp Chain A Residue 501 [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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PDB8vfp Engineering Peroxygenase Activity into Cytochrome P450 Monooxygenases through Modification of the Oxygen Binding Region
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S95 L98 F182 S244
Binding residue
(residue number reindexed from 1)		S79 L82 F166 S228
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:8vfp, PDBe:8vfp, PDBj:8vfp
PDBsum8vfp
PubMed
UniProtQ2IU02

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