Structure of PDB 8ho0 Chain A Binding Site BS02

Receptor Information
>8ho0 Chain A (length=391) Species: 1463854 (Streptomyces sp. NRRL F-5053) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLTYPFHDWSQELSPRYAQLRASDAPVCPVVSEGTGDPLWLVTRYATAVK
LLEDSRFSSEAAQASGAPRQSPVELRAPGTRGDAIAMLREAGLRSVLADG
LGPRAVRRHQGWINDLAETLMSELASREGTFDLAADFVEPLSSALVSRTL
LGELSADERDLLAHCADTGLRFCGVTHEEQVHAFTQMHEFFLEHARRLAG
TPGEHLLKLIAEAPLSDEALAEAGSLLVVAGFPTSSGFLCGALLTLLRHP
DAVQELHAHPERVPSAVEELLRYTPLSTGSVKRMATEDLEIDGVRIKAGE
VVMVSLEAVNHDPDAFEDPDVFRPGREGPMHFGFGRGRHFCPGNRLARCV
IEATVRAVARRPGLRLAVAPEEISWHEGLFFRRPRAIPATW
Ligand information
Ligand ID3ZI
InChIInChI=1S/C16H16FN3O2/c17-11-4-1-3-10-9(8-18-14(10)11)7-12-16(22)20-6-2-5-13(20)15(21)19-12/h1,3-4,8,12-13,18H,2,5-7H2,(H,19,21)/t12-,13-/m0/s1
InChIKeyCVJZENQADBGPGL-STQMWFEESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c[nH]c2c(c1)F)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3
CACTVS 3.385Fc1cccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c[nH]c12
CACTVS 3.385Fc1cccc2c(C[CH]3NC(=O)[CH]4CCCN4C3=O)c[nH]c12
OpenEye OEToolkits 2.0.7c1cc2c(c[nH]c2c(c1)F)CC3C(=O)N4CCCC4C(=O)N3
FormulaC16 H16 F N3 O2
Name(3~{S},8~{a}~{S})-3-[(7-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
ChEMBL
DrugBank
ZINC
PDB chain8ho0 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ho0 Engineering the Substrate Specificity of a P450 Dimerase Enables the Collective Biosynthesis of Heterodimeric Tryptophan-Containing Diketopiperazines.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		Q72 S284 G286 S287 V288 K289 L313 F387 F388
Binding residue
(residue number reindexed from 1)		Q70 S277 G279 S280 V281 K282 L306 F380 F381
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.-.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0006707 cholesterol catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8ho0, PDBe:8ho0, PDBj:8ho0
PDBsum8ho0
PubMed37083030
UniProtA0A8I3B027

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