Structure of PDB 7cx8 Chain B Binding Site BS02

Receptor Information
>7cx8 Chain B (length=455) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTR
YLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAH
NILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTL
DTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDE
NKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLD
DENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVD
PVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKG
DELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRAC
IGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKS
KKIPL
Ligand information
Ligand IDGKX
InChIInChI=1S/C20H29NO3/c22-19(14-8-7-11-16-9-3-1-4-10-16)21-18(20(23)24)15-17-12-5-2-6-13-17/h2,5-6,12-13,16,18H,1,3-4,7-11,14-15H2,(H,21,22)(H,23,24)/t18-/m0/s1
InChIKeyHMRCCMCZAAWOCJ-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)CCCCC2CCCCC2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCC2CCCCC2
CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC2CCCCC2
CACTVS 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCC2CCCCC2
FormulaC20 H29 N O3
Name(2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7cx8 Chain B Residue 502 [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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PDB7cx8 Structure of the CYP102A1 Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with (R)-1-Tetralylamine at 1.70 Angstrom Resolution
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R47 Y51 S72 Q73 A74 P329 L437
Binding residue
(residue number reindexed from 1)		R47 Y51 S72 Q73 A74 P329 L437
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:7cx8, PDBe:7cx8, PDBj:7cx8
PDBsum7cx8
PubMed
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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