Structure of PDB 7y0q Chain A Binding Site BS02

Receptor Information
>7y0q Chain A (length=443) Species: 1348623 (Priestia megaterium NBRC 15308 = ATCC 14581) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYL
SSQRLIKEACDESRFDKNLSQALKFVRDFTGDGLATSWTHEKNWKKAHNI
LLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDT
IGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRAYDENKRQFQED
IKVMNDLVDKIIADRKQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFL
LAGHEVTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLK
YVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHR
DKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATL
VLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPL
Ligand information
Ligand ID4MN
InChIInChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
InChIKeyRZXMPPFPUUCRFN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)N
ACDLabs 12.01Nc1ccc(cc1)C
CACTVS 3.385Cc1ccc(N)cc1
FormulaC7 H9 N
Name4-METHYLANILINE
ChEMBLCHEMBL58521
DrugBank
ZINCZINC000004774057
PDB chain7y0q 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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PDB7y0q Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82T/I263L in complex with p-toluidine
Resolution2.31 Å
Binding residue
(original residue number in PDB)		V268 A328
Binding residue
(residue number reindexed from 1)		V256 A316
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase.
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

View graph for
Molecular Function
External links
PDB RCSB:7y0q, PDBe:7y0q, PDBj:7y0q
PDBsum7y0q
PubMed
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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