Structure of PDB 1buq Chain B Binding Site BS01

Receptor Information
>1buq Chain B (length=125) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDPVGSEPRSGTAA
IREFFANSLKLPLAVELTQEVRAVANEAAFAFTVSFEFQGRKTVVAPIDH
FRFNGAGKVVSMRALFGEKNIHAGA
Ligand information
Ligand IDNTH
InChIInChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1
InChIKeyIRQUJNVGEAJGSD-KIEDKLRZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@H]2OC(=O)CCC(O)=O
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@H]34
FormulaC22 H30 O5
NameSUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER
ChEMBL
DrugBankDB08308
ZINCZINC000033821445
PDB chain1buq Chain B Residue 326 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1buq Solution structure of Delta 5-3-ketosteroid isomerase complexed with the steroid 19-nortestosterone hemisuccinate.
ResolutionN/A
Binding residue
(original residue number in PDB)		D238 S258 F286 F288
Binding residue
(residue number reindexed from 1)		D38 S58 F86 F88
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y214 D238 A296 D299
Catalytic site (residue number reindexed from 1) Y14 D38 A96 D99
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1buq, PDBe:1buq, PDBj:1buq
PDBsum1buq
PubMed9778345
UniProtP00947|SDIS_COMTE Steroid Delta-isomerase (Gene Name=ksi)

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