PDB Entry (1lpm)
PDB ID: 1lpm Resolution: 2.18 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Lipase 1
Uniprot ID/ACC: P20261 (LIP1_DIURU) Organism: Diutina rugosa (Yeast) (Candida rugosa)
Gene Symbol: LIP1 Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   (1R,2S,5R)‐2‐isopropyl‐5‐methylcyclohexylhexylphosphonochloridate
Canonical SMILES:   CCCCCC[P@@](Cl)(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
Standard InChI:   InChI=1S/C16H32ClO2P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3/t14-,15+,16-,20-/m1/s1
HET Code:   MPA PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C16H32ClO2P Mol. Weight:   322.18283 logP:   6.476
HBD:   0 HBA:   2
#Rotatable Bonds:   8 TPSA:   26.3
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Phosphorylation SER 209 A 15.56 - Phosphonohalogenate
Binding Affinity
-