Structure of PDB 1ohp Chain A Binding Site BS01

Receptor Information
>1ohp Chain A (length=125) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVENPVGSEPRSGTAA
IREFYANSLKLPLAVELTQEVRAVANEAAFAFIVSFEYQGRKTVVAPIDH
FRFNGAGKVVSMRALFGEKNIHAGA
Ligand information
Ligand IDESR
InChIInChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1
InChIKeyCRDKSBHJIGNEOH-IMRIKWHGSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C4CC3CCC2C1CCC(=O)C1(C)CCC2C3CC4
CACTVS 3.341C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2=O)CCC4C3CCC(=O)C4
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@H]3CCC(=O)C4
CACTVS 3.341C[C]12CC[CH]3[CH]4CCC(=O)C[CH]4CC[CH]3[CH]1CCC2=O
FormulaC18 H26 O2
Name5-ALPHA-ESTRAN-3,17-DIONE;
(13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE
ChEMBL
DrugBankDB04693
ZINCZINC000006067856
PDB chain1ohp Chain A Residue 1126 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ohp Crystal Structure of 5-3-Ketosteroid Isomerase Mutant D38N from Pseudomonas Testosteroni Complexed with 5Alpha-Estran-3,17-Dione
Resolution1.53 Å
Binding residue
(original residue number in PDB)		Y14 N38 F86 V95 P97 D99 M112 F116
Binding residue
(residue number reindexed from 1)		Y14 N38 F86 V95 P97 D99 M112 F116
Annotation score1
Enzymatic activity
Enzyme Commision number 5.3.3.1: steroid Delta-isomerase.
Gene Ontology
Molecular Function
GO:0004769 steroid delta-isomerase activity
GO:0016853 isomerase activity
Biological Process
GO:0008202 steroid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1ohp, PDBe:1ohp, PDBj:1ohp
PDBsum1ohp
PubMed
UniProtP00947|SDIS_COMTE Steroid Delta-isomerase (Gene Name=ksi)

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