Structure of PDB 7egn Chain A Binding Site BS02

Receptor Information
>7egn Chain A (length=451) 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]
KEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYL
SSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLATSWTHEKNWKKAHNI
LLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDT
IGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRAPDDPAYDENKR
QFQEDIKVMNDLVDKIIADRKSGEQSDDLLTHMLNGKDPETGEPLDDENI
RYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPS
YKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELM
VLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQ
FALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIP
L
Ligand information
Ligand IDIC6
InChIInChI=1S/C18H23N3O3/c22-17(9-5-2-6-11-21-12-10-19-14-21)20-16(18(23)24)13-15-7-3-1-4-8-15/h1,3-4,7-8,10,12,14,16H,2,5-6,9,11,13H2,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyOYGVDLQSBSMVFU-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCn2ccnc2
CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCn2ccnc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)CCCCCn2ccnc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCCn2ccnc2
FormulaC18 H23 N3 O3
Name(2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7egn Chain A 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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PDB7egn H-Bonding Networks Dictate the Molecular Mechanism of H2O2 Activation by P450
Resolution2.7 Å
Binding residue
(original residue number in PDB)		P25 V26 Y51 A328 M354
Binding residue
(residue number reindexed from 1)		P23 V24 Y49 A324 M350
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:7egn, PDBe:7egn, PDBj:7egn
PDBsum7egn
PubMed
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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