Structure of PDB 7yjg Chain A Binding Site BS02

Receptor Information
>7yjg Chain A (length=455) Species: 1348623 (Priestia megaterium NBRC 15308 = ATCC 14581) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRY
LSSQRLIKEACDESRFDKNLSQALKFVRDFCGDGLATSWTHEKNWKKAHN
ILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLD
TIGLCGFNYRFNSFYRDQPHPFITSMVRAMDEAMNKLQRANPDDPAYDEN
KRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDD
ENIRYQIITFLIAGHEVTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDP
VPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGD
ELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACI
GQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSK
KIPLL
Ligand information
Ligand IDIRV
InChIInChI=1S/C17H21N3O3/c21-16(8-4-5-10-20-11-9-18-13-20)19-15(17(22)23)12-14-6-2-1-3-7-14/h1-3,6-7,9,11,13,15H,4-5,8,10,12H2,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyXWFLBNSJOTZCGC-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCn2ccnc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)CCCCn2ccnc2
CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCn2ccnc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCn2ccnc2
FormulaC17 H21 N3 O3
Name(2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7yjg Chain A 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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PDB7yjg Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Resolution1.684 Å
Binding residue
(original residue number in PDB)		P25 Y51
Binding residue
(residue number reindexed from 1)		P24 Y50
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:7yjg, PDBe:7yjg, PDBj:7yjg
PDBsum7yjg
PubMed36417593
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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