MolNFT v1 · #99784 · protein
Discovery of N-(BENZO[1,2,3]TRIAZOL-1-yl)-N-(BENZYL)ACETAMIDO)PHENYL) carboxamides as severe acute respiratory syndrome coronavirus (SARS- cov) 3CLPRO inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding
4MDS · 3C-like proteinase: “Discovery of N-(BENZO[1,2,3]TRIAZOL-1-yl)-N-(BENZYL)ACETAMIDO)PHENYL) carboxamides as severe acute…”. X-ray diffraction, 1 ligand (23H), 2 pockets (best druggability 0.41). MolNFT v1 #99784 on GenesisL1: 3D…
- PDB
- 4MDS
- Type
- protein
- Length
- 303 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase
- EC
- 3.4.22.-
- UniProt
- P0C6U8
- Ligands
- 23H
- Pockets
- 2 · best druggability 0.41
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.-) | protein | 303 | 26% helix, 29% strand | P0C6U8 |
Ligands and binding sites
- 23H · N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide · ligand · chains A
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 159 | 0.41 | 0.73 | 27 | 23H |
| 2 | 121 | 0.38 | 0.74 | 21 | empty |
Compared structures
- 4MDS · Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P0C6U8
- Elsewhere: RCSB PDB 4MDS · PDBe 4MDS · UniProt P0C6U8
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