PDB Entry (1gbf)
PDB ID: 1gbf Resolution: 2.15 Å Exp. Method: X-RAY DIFFRACTION
PMID: 7500345 DOI: 10.1006/jmbi.1995.0650
Protein
Protein Name: Alpha-lytic protease
Uniprot ID/ACC: P00778 (PRLA_LYSEN) Organism: Lysobacter enzymogenes
Gene Symbol: alphaLP Gene ID: -
Protein Class: HYDROLASE
Ligand
Ligand Name:   METHOXYSUCCINYL-ALA-ALA-PRO-ALANINE BORONIC ACID
Canonical SMILES:   COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)B(O)O
Standard InChI:   InChI=1S/C18H31BN4O8/c1-10(20-14(24)7-8-15(25)31-4)16(26)21-11(2)18(28)23-9-5-6-13(23)17(27)22-12(3)19(29)30/h10-13,29-30H,5-9H2,1-4H3,(H,20,24)(H,21,26)(H,22,27)/t10-,11-,12-,13-/m0/s1
HET Code:   B2A PubChem:   74765856
DrugBank:   - ChEMBL:   -
Molecular Formula:   C18H31BN4O8 Mol. Weight:   442.22348 logP:   -2.5433
HBD:   5 HBA:   8
#Rotatable Bonds:   10 TPSA:   174.37
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 195 A 10.3 - Boronic Acid
Binding Affinity
-