Structure of PDB 1buq Chain A Binding Site BS01

Receptor Information

>1buq Chain A (length=125) Species: 285 (Comamonas testosteroni)

MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDPVGSEPRSGTAA
IREFFANSLKLPLAVELTQEVRAVANEAAFAFTVSFEFQGRKTVVAPIDH
FRFNGAGKVVSMRALFGEKNIHAGA

Ligand information

• Ligand ID: NTH
• InChI: InChI=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
• InChIKey: IRQUJNVGEAJGSD-KIEDKLRZSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4
  CACTVS 3.341: C[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 3.341: C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC(O)=O
  OpenEye OEToolkits 1.5.0: CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34
  OpenEye OEToolkits 1.5.0: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@H]34
• Formula: C22 H30 O5
• Name: SUCCINIC 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
• DrugBank: DB08308
• ZINC: ZINC000033821445
• PDB chain: 1buq Chain A Residue 126

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1buq Solution structure of Delta 5-3-ketosteroid isomerase complexed with the steroid 19-nortestosterone hemisuccinate.
• Resolution: N/A
• Binding residue (original residue number in PDB): D38 S58 F86 F88 D99
• Binding residue (residue number reindexed from 1): D38 S58 F86 F88 D99
• Annotation score: 1

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

External links

• PDB: RCSB:1buq, PDBe:1buq, PDBj:1buq
• PDBsum: 1buq
• PubMed: 9778345
• UniProt: P00947|SDIS_COMTE Steroid Delta-isomerase (Gene Name=ksi)