PDB Entry (4fwd) |
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PDB ID: 4fwd | Resolution: 2.03 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 23897463 | DOI: 10.1107/S0907444913008214 | |
Protein |
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Protein Name: Endopeptidase La | |
Uniprot ID/ACC: C9DRU9 (C9DRU9_9DEIN) | Organism: Meiothermus taiwanensis |
Gene Symbol: - | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: bortezomib | ||
Canonical SMILES: c1ccccc1C[C@@H](C(=O)N[C@H](B(O)O)CC(C)C)NC(=O)c2cnccn2 | ||
Standard InChI: InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1 | ||
HET Code: BO2 | PubChem: 387447 | |
DrugBank: DB00188 | ChEMBL: CHEMBL325041 | |
Molecular Formula: C19H25BN4O4 | Mol. Weight: 384.1969 | logP: 0.3606 |
HBD: 4 | HBA: 6 | |
#Rotatable Bonds: 9 | TPSA: 124.44 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Borylation | SER 582 | A | 22.94 | - | Boronic Acid |
Binding Affinity |
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