PDB Entry (1ys1) |
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PDB ID: 1ys1 | Resolution: 1.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 15850979 | DOI: 10.1016/j.chembiol.2005.01.016 | |
Protein |
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Protein Name: Triacylglycerol lipase | |
Uniprot ID/ACC: P22088 (LIP_BURCE) | Organism: Burkholderia cepacia (Pseudomonas cepacia) |
Gene Symbol: lip | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: BCL-1-(R) | ||
Canonical SMILES: [O-][N+](=O)c1ccc(cc1)O[P@@](=O)(CCCCCC)OC[C@H](C)Cc2ccccc2 | ||
Standard InChI: InChI=1S/C22H30NO5P/c1-3-4-5-9-16-29(26,28-22-14-12-21(13-15-22)23(24)25)27-18-19(2)17-20-10-7-6-8-11-20/h6-8,10-15,19H,3-5,9,16-18H2,1-2H3/t19-,29-/m1/s1 | ||
HET Code: 2HR | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C22H30NO5P | Mol. Weight: 419.18616 | logP: 6.6424 |
HBD: 0 | HBA: 5 | |
#Rotatable Bonds: 13 | TPSA: 78.67 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Phosphorylation | SER 87 | X | 12.85 | - | Phosphonate |
Binding Affinity |
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