PDB Entry (4cdl) |
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PDB ID: 4cdl | Resolution: 2.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: - | |
Protein |
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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 |
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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 |
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