Structure of PDB 8hnz Chain A Binding Site BS03

Receptor Information
>8hnz Chain A (length=390) Species: 1463854 (Streptomyces sp. NRRL F-5053) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTYPFHDWSQELSPRYAQLRASDAPVCPVVSEGTGDPLWLVTRYATAVKL
LEDSRFSSEAAQASGAPRQSPVELRAPGTRGDAIAMLREAGLRSVLADGL
GPRAVRRHQGWINDLAETLMSELASREGTFDLAADFVEPLSSALVSRTLL
GELSADERDLLAHCADTGLRFCGVTHEEQVHAFTQMHEFFLEHARRLAGT
PGEHLLKLIAEAPLSDEALAEAGSLLVVAGFPTSSGFLCGALLTLLRHPD
AVQELHAHPERVPSAVEELLRYTPLSTGSVKRMATEDLEIDGVRIKAGEV
VMVSLEAVNHDPDAFEDPDVFRPGREGPMHFGFGRGRHFCPGNRLARCVI
EATVRAVARRPGLRLAVAPEEISWHEGLFFRRPRAIPATW
Ligand information
Ligand ID3I5
InChIInChI=1S/C16H16FN3O2/c17-10-3-4-12-11(7-10)9(8-18-12)6-13-16(22)20-5-1-2-14(20)15(21)19-13/h3-4,7-8,13-14,18H,1-2,5-6H2,(H,19,21)/t13-,14-/m0/s1
InChIKeyQHFFEBFSFYNLNZ-KBPBESRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)c(c[nH]2)CC3C(=O)N4CCCC4C(=O)N3
CACTVS 3.385Fc1ccc2[nH]cc(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)c(c[nH]2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3
CACTVS 3.385Fc1ccc2[nH]cc(C[CH]3NC(=O)[CH]4CCCN4C3=O)c2c1
FormulaC16 H16 F N3 O2
Name(3~{S},8~{a}~{S})-3-[(5-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 chain8hnz Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hnz Engineering the Substrate Specificity of a P450 Dimerase Enables the Collective Biosynthesis of Heterodimeric Tryptophan-Containing Diketopiperazines.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Q65 K289 F388
Binding residue
(residue number reindexed from 1)		Q62 K281 F380
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
View graph for
Biological Process
External links
PDB RCSB:8hnz, PDBe:8hnz, PDBj:8hnz
PDBsum8hnz
PubMed37083030
UniProtA0A8I3B027

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