Structure of PDB 7yjf Chain B Binding Site BS03

Receptor Information
>7yjf Chain B (length=452) 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]
EMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLS
SQRLIKEACDESRFDKNLSQALKFIRDFAGDGLATSWTHEKNWKKAHNIL
LPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTI
GLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKR
QFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDEN
IRYQIITFLIAGHEPTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVP
SYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDEL
MVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQ
QFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKI
PL
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 chain7yjf 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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PDB7yjf Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Resolution1.515 Å
Binding residue
(original residue number in PDB)		L20 P25 Y51 L188 A328 A330 L437
Binding residue
(residue number reindexed from 1)		L17 P22 Y48 L185 A325 A327 L434
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:7yjf, PDBe:7yjf, PDBj:7yjf
PDBsum7yjf
PubMed36417593
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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