Structure of PDB 8jc4 Chain A Binding Site BS05

Receptor Information
>8jc4 Chain A (length=447) 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
SSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLATSWTHEKNWKKAHNI
LLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDT
IGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRPAYDENKRQFQE
DIKVMNDLVDKIIADRKSGEQSDDLLTHMLNGKDPETGEPLDDENIRYQI
ITFLIAGHEVTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQV
KQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIP
QLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALH
EATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPL
Ligand information
Ligand IDUCH
InChIInChI=1S/C11H14N2O2/c14-11(15)9-3-7-13(8-4-9)10-1-5-12-6-2-10/h1-2,5-6,9H,3-4,7-8H2,(H,14,15)
InChIKeyUISWRUUBFFHGLE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnccc1N2CCC(CC2)C(=O)O
CACTVS 3.385OC(=O)C1CCN(CC1)c2ccncc2
FormulaC11 H14 N2 O2
Name1-pyridin-4-ylpiperidine-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000004482410
PDB chain8jc4 Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jc4 C(sp3)-H hydroxylation of Broad-Spectrum Alkanes Catalyzed by an Artificial P450 Peroxygenase Driven by omega-Pyridyl Fatty Acyl Amino Acids.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		Y51 P329 A330 L437
Binding residue
(residue number reindexed from 1)		Y49 P321 A322 L429
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:8jc4, PDBe:8jc4, PDBj:8jc4
PDBsum8jc4
PubMed
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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