Structure of PDB 7e46 Chain B Binding Site BS02

Receptor Information
>7e46 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 IDZP6
InChIInChI=1S/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyGMUYSWQSSRROPG-OALUTQOASA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCN2C(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3
CACTVS 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)OCc3ccccc3
FormulaC22 H24 N2 O5
Name(2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid
ChEMBL
DrugBank
ZINCZINC000004029165
PDB chain7e46 Chain B Residue 501 [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)		L20 F42 R47 Y51 S72 Q73 A74 F87 M354 L437
Binding residue
(residue number reindexed from 1)		L19 F41 R46 Y50 S71 Q72 A73 F86 M353 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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