PDB Entry (1p02) |
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PDB ID: 1p02 | Resolution: 2.0 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 2611204 | DOI: 10.1021/bi00445a015 | |
Protein |
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Protein Name: Alpha-lytic protease | |
Uniprot ID/ACC: P00778 (PRLA_LYSEN) | Organism: Lysobacter enzymogenes |
Gene Symbol: alphaLP | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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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 | 7.55 | - | Boronic Acid |
Binding Affinity |
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