PDB Entry (1p05)
PDB ID: 1p05 Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 2611204 DOI: 10.1021/bi00445a015
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:   N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)pentyl]-L-prolinamide
Canonical SMILES:   CCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC
Standard InChI:   InChI=1S/C21H37BN4O8/c1-5-6-9-16(22(32)33)25-20(30)15-8-7-12-26(15)21(31)14(3)24-19(29)13(2)23-17(27)10-11-18(28)34-4/h13-16,32-33H,5-12H2,1-4H3,(H,23,27)(H,24,29)(H,25,30)/t13-,14-,15-,16-/m0/s1
HET Code:   BNO PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C21H37BN4O8 Mol. Weight:   484.27045 logP:   -1.373
HBD:   5 HBA:   8
#Rotatable Bonds:   13 TPSA:   174.37
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 195 A 11.84 - Boronic Acid
Binding Affinity
-