PDB Entry (1p06) |
||
| ||
PDB ID: 1p06 | Resolution: 2.34 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: O-methylsuccinyl-alanyl-alanyl-prolyl-borophenylalanine | ||
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](B(O)O)Cc2ccccc2 | ||
Standard InChI: InChI=1S/C24H35BN4O8/c1-15(26-20(30)11-12-21(31)37-3)22(32)27-16(2)24(34)29-13-7-10-18(29)23(33)28-19(25(35)36)14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-19,35-36H,7,10-14H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)/t15-,16-,18-,19-/m0/s1 | ||
HET Code: B2F | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C24H35BN4O8 | Mol. Weight: 518.2548 | logP: -1.3205 |
HBD: 5 | HBA: 8 | |
#Rotatable Bonds: 12 | TPSA: 174.37 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 195 | A | 12.09 | - | Boronic Acid |
Binding Affinity |
||
- |