Structure of PDB 6ucy Chain A Binding Site BS01

Receptor Information

>6ucy Chain A (length=129) Species: 303 (Pseudomonas putida)

MNLPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVEDPFGQPPIHGR
EQIAAFYRQGLGGGKVRACLTGPVRASHNGCGAMPFRVEMVWNGQPCALD
VIDVMRFDEHGRIQTMQAYWSEVNLSVRE

Ligand information

• Ligand ID: ASD
• InChI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
• InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C
  OpenEye OEToolkits 1.7.0: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
  ACDLabs 12.01: O=C3CCC4C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
  CACTVS 3.370: C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CCC2=O
  CACTVS 3.370: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
• Formula: C19 H26 O2
• Name: 4-ANDROSTENE-3-17-DIONE
• ChEMBL: CHEMBL274826
• DrugBank: DB01536
• ZINC: ZINC000004428526
• PDB chain: 6ucy Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ucy Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles.
• Resolution: 1.15 Å
• Binding residue (original residue number in PDB): Y16 D40 F56 M90 D103 W120
• Binding residue (residue number reindexed from 1): Y16 D40 F56 M90 D103 W120
• 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:6ucy, PDBe:6ucy, PDBj:6ucy
• PDBsum: 6ucy
• PubMed: 33376217
• UniProt: P07445|SDIS_PSEPU Steroid Delta-isomerase (Gene Name=ksi)