PDB Entry (2h5d) |
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PDB ID: 2h5d | Resolution: 0.9 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16834383 | DOI: 10.1021/ja057721o | |
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-VALINE 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](B(O)O)C(C)C | ||
Standard InChI: InChI=1S/C20H35BN4O8/c1-11(2)17(21(31)32)24-19(29)14-7-6-10-25(14)20(30)13(4)23-18(28)12(3)22-15(26)8-9-16(27)33-5/h11-14,17,31-32H,6-10H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)/t12-,13-,14-,17-/m0/s1 | ||
HET Code: B2V | PubChem: 10344639 | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C20H35BN4O8 | Mol. Weight: 470.2548 | logP: -1.9072 |
HBD: 5 | HBA: 8 | |
#Rotatable Bonds: 11 | TPSA: 174.37 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 195 | A | 11.23 | - | Boronic Acid |
Binding Affinity |
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