Structure of PDB 7cp8 Chain B Binding Site BS02

Receptor Information
>7cp8 Chain B (length=454) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRY
LSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHN
ILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLD
TIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDEN
KRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDD
ENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDP
VPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGD
ELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACI
GQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSK
KIPL
Ligand information
Ligand IDRM1
InChIInChI=1S/C10H13N/c1-11-10-7-6-8-4-2-3-5-9(8)10/h2-5,10-11H,6-7H2,1H3/t10-/m1/s1
InChIKeyAIXUYZODYPPNAV-SNVBAGLBSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04c1cccc2c1CCC2NC
OpenEye OEToolkits 1.5.0CNC1CCc2c1cccc2
CACTVS 3.341CN[C@@H]1CCc2ccccc12
OpenEye OEToolkits 1.5.0CN[C@@H]1CCc2c1cccc2
CACTVS 3.341CN[CH]1CCc2ccccc12
FormulaC10 H13 N
NameN-METHYL-1(R)-AMINOINDAN
ChEMBLCHEMBL1235698
DrugBank
ZINCZINC000012505624
PDB chain7cp8 Chain B Residue 510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cp8 Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Indanylamine at 1.68 Angstrom Resolution
Resolution1.68 Å
Binding residue
(original residue number in PDB)		F87 A264 A328 L437
Binding residue
(residue number reindexed from 1)		F86 A263 A327 L436
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:7cp8, PDBe:7cp8, PDBj:7cp8
PDBsum7cp8
PubMed
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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