Structure of PDB 7e46 Chain A Binding Site BS03

Receptor Information
>7e46 Chain A (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 ID98B
InChIInChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1
InChIKeyRQEUFEKYXDPUSK-ZETCQYMHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](N)c1ccccc1
OpenEye OEToolkits 1.9.2C[C@@H](c1ccccc1)N
ACDLabs 12.01NC(C)c1ccccc1
OpenEye OEToolkits 1.9.2CC(c1ccccc1)N
CACTVS 3.385C[C@H](N)c1ccccc1
FormulaC8 H11 N
Name(1S)-1-phenylethanamine
ChEMBLCHEMBL282700
DrugBank
ZINCZINC000006030374
PDB chain7e46 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7e46 Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-(-)-1-Phenylethylamine at 1.91 Angstrom Resolution
Resolution1.91 Å
Binding residue
(original residue number in PDB)		F87 T260 I263 L437
Binding residue
(residue number reindexed from 1)		F86 T259 I262 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:7e46, PDBe:7e46, PDBj:7e46
PDBsum7e46
PubMed
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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