PDB Entry (4cdl)
PDB ID: 4cdl Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Steroid Delta-isomerase
Uniprot ID/ACC: P07445 (SDIS_PSEPU) Organism: Pseudomonas putida (Arthrobacter siderocapsulatus)
Gene Symbol: ksi Gene ID: -
Protein Class: ISOMERASE
Ligand
Ligand Name:   1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE
Canonical SMILES:   CC(=O)CC(=O)c(c1)ccc(c12)cc(cc2)OC
Standard InChI:   InChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9H,7H2,1-2H3
HET Code:   LLK PubChem:   23342785
DrugBank:   - ChEMBL:   -
Molecular Formula:   C15H14O3 Mol. Weight:   242.0943 logP:   3.0102
HBD:   0 HBA:   3
#Rotatable Bonds:   4 TPSA:   43.37
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation LYS 88 A 48.27 5.63 Ketone
Binding Affinity
-