PDB Entry (1r50)
PDB ID: 1r50 Resolution: 1.45 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16342303 DOI: 10.1002/cbic.200500308
Protein
Protein Name: Lipase EstA
Uniprot ID/ACC: P37957 (ESTA_BACSU) Organism: Bacillus subtilis (strain 168)
Gene Symbol: estA Gene ID: 938389
Protein Class: HYDROLASE
Ligand
Ligand Name:   O-[(S)-IPG] O-(p-nitrophenyl)hex-6-e
Canonical SMILES:   CC1(C)OC[C@@H](O1)CO[P@](=O)(CCCCC=C)Oc2ccc([N+]([O-])=O)cc2
Standard InChI:   InChI=1S/C18H26NO7P/c1-4-5-6-7-12-27(22,24-14-17-13-23-18(2,3)25-17)26-16-10-8-15(9-11-16)19(20)21/h4,8-11,17H,1,5-7,12-14H2,2-3H3/t17-,27-/m1/s1
HET Code:   SIL PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C18H26NO7P Mol. Weight:   399.14468 logP:   4.6911
HBD:   0 HBA:   7
#Rotatable Bonds:   11 TPSA:   97.13
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Phosphorylation SER 77 A 15.88 - Phosphonate
Binding Affinity
-