PDB Entry (6hwe)
PDB ID: 6hwe Resolution: 2.3 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30657666 DOI: 10.1021/acs.jmedchem.8b01884
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:   carfilzomib
Canonical SMILES:   c1ccccc1C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc3ccccc3)NC(=O)CN4CCOCC4
Standard InChI:   InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1
HET Code:   GWZ PubChem:   11556711
DrugBank:   DB08889 ChEMBL:   CHEMBL451887
Molecular Formula:   C40H57N5O7 Mol. Weight:   719.4258 logP:   2.5835
HBD:   4 HBA:   8
#Rotatable Bonds:   20 TPSA:   158.47
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Epoxide Opening THR 1 N 26.81 - Epoxide
Binding Affinity
-