Structure of PDB 8jc3 Chain A Binding Site BS02

Receptor Information
>8jc3 Chain A (length=450) 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
IGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRDDPAYDENKRQF
QEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIR
YQIITFLIAGHEVTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSY
KQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMV
LIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQF
ALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPL
Ligand information
Ligand IDLXO
InChIInChI=1S/C9H12N2O2/c12-9(13)2-1-5-11-8-3-6-10-7-4-8/h3-4,6-7H,1-2,5H2,(H,10,11)(H,12,13)
InChIKeyHPDCDJWQNLPXFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnccc1NCCCC(=O)O
CACTVS 3.385OC(=O)CCCNc1ccncc1
FormulaC9 H12 N2 O2
Name4-(pyridin-4-ylamino)butanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8jc3 Chain A Residue 503 [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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PDB8jc3 C(sp3)-H hydroxylation of Broad-Spectrum Alkanes Catalyzed by an Artificial P450 Peroxygenase Driven by omega-Pyridyl Fatty Acyl Amino Acids.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		A328 A330 L437
Binding residue
(residue number reindexed from 1)		A323 A325 L432
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:8jc3, PDBe:8jc3, PDBj:8jc3
PDBsum8jc3
PubMed
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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