7C8U
Target information
- RCSB PDB
- 7C8U
- Title
- The crystal structure of COVID-19 main protease in complex with GC376
- Method
- X-RAY DIFFRACTION
- Resolution
- 2.35
- Classification
- VIRAL PROTEIN
- Organism
- Severe acute respiratory syndrome coronavirus 2
- Protein
- Replicase polyprotein 1ab (P0DTD1) Looking for covalent inhibitors of this target ?
- Year
- 2020
- Publication Title
- The crystal structure of COVID-19 main protease in complex with GC376
- Abstract
-
Not Available
- External Link
- RCSB PDB
Ligand information
- HET
- K36
- Chain ID
- A
- HET Number
- 401
- Molecular Formula
- C21H31N3O8S
- Structure
-
- IUPAC Name
- (1S,2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
- InChI
- InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20-/m0/s1
- InChI Key
- BSPZFJDYQHDZNR-BOSXTWCSSA-N
- Canonical SMILES
- CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(O)(=O)=O
- Bioactivity data
- CI006853
Covalent Binding
- Warhead
- Sulfonic acid
- Reaction Mechanism
- Nucleophilic Substitution
- Residue
- CYS : 145
- Residue Chain
- A
- Interactions
- Pharmacophore Model