PDB Entry (4qvp) |
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PDB ID: 4qvp | Resolution: 2.3 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 25599643 | DOI: 10.1016/j.str.2014.11.019 | |
Protein |
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Protein Name: Proteasome subunit beta type-1 | |
Uniprot ID/ACC: P38624 (PSB1_YEAST) | Organism: Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast) |
Gene Symbol: PRE3 | Gene ID: 853456 |
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 | THR 1 | N | 24.86 | - | Boronic Acid |
Binding Affinity |
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Database Name | Value |
PDBBind | IC50 : 891 nM |