Structure of PDB 7d0u Chain B Binding Site BS02

Receptor Information
>7d0u 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 IDD0L
InChIInChI=1S/C21H32N2O3/c1-2-3-4-5-9-14-23-15-10-13-19(23)20(24)22-18(21(25)26)16-17-11-7-6-8-12-17/h6-8,11-12,18-19H,2-5,9-10,13-16H2,1H3,(H,22,24)(H,25,26)/t18-,19-/m0/s1
InChIKeyUZXMNGCHFSENBI-OALUTQOASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)O
CACTVS 3.385CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O
CACTVS 3.385CCCCCCCN1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCCN1CCCC1C(=O)NC(Cc2ccccc2)C(=O)O
FormulaC21 H32 N2 O3
Name(2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7d0u Chain B 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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PDB7d0u Structure of the CYP102A1 Haem Domain with N-enanthyl-L-prolyl-L-phenylalanine in complex with Ethylamine at 1.68 Angstrom Resolution
Resolution1.68 Å
Binding residue
(original residue number in PDB)		L20 P25 R47 Y51 S72 Q73 A74 M185 L188 L437
Binding residue
(residue number reindexed from 1)		L19 P24 R46 Y50 S71 Q72 A73 M184 L187 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:7d0u, PDBe:7d0u, PDBj:7d0u
PDBsum7d0u
PubMed
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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