PDB Entry (4qvp)
PDB ID: 4qvp Resolution: 2.3 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25599643 DOI: 10.1016/j.str.2014.11.019
Protein
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
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
Database Name Value
PDBBind IC50 : 891 nM