1G65
Target information
- RCSB PDB
- 1G65
- Title
- Crystal structure of epoxomicin:20s proteasome reveals a molecular basis for selectivity of alpha,beta-epoxyketone proteasome inhibitors
- Method
- X-RAY DIFFRACTION
- Resolution
- 2.25
- Classification
- HYDROLASE/HYDROLASE inhibitor
- Organism
- Saccharomyces cerevisiae
- Protein
- Proteasome subunit beta type-5 (P30656) Looking for covalent inhibitors of this target ?
- Year
- 2000
- Publication Title
- Crystal Structure of Epoxomicin:20S Proteasome reveals a molecular basis for selectivity of alpha,beta-Epoxyketone Proteasome Inhibitors
- Abstract
-
Not Available
- External Link
- RCSB PDB
Ligand information
- HET
- 04D
- Chain ID
- 3
- HET Number
- 5
- Molecular Formula
- C28H50N4O7
- Structure
-
- IUPAC Name
- (2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methyl-pentanoyl]amino]-N-[(1S,2R)-2-hydroxy-1-[[(1S)-3-methyl-1-[(2R)-2-methyloxirane-2-carbonyl]butyl]carbamoyl]propyl]-3-methyl-pentanamide
- InChI
- InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1
- InChI Key
- DOGIDQKFVLKMLQ-JTHVHQAWSA-N
- Canonical SMILES
- CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O
- Bioactivity data
- No bioactivity data available for this ligand.
Covalent Binding
- Warhead
- Carbonyl
- Reaction Mechanism
- Nucleophilic Addition
- Residue
- THR : 1
- Residue Chain
- K
- Interactions
- Pharmacophore Model