MolNFT v1 · #31162 · protein
X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors
2ALV · Replicase polyprotein 1AB: “X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors”. X-ray diffraction, 1 ligand (CY6), 1 pocket (best druggability 0.49). MolNFT v1 #31162 on…
- PDB
- 2ALV
- Type
- protein
- Length
- 302 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Replicase polyprotein 1AB
- EC
- 3.4.22.-
- UniProt
- P59641
- Ligands
- CY6
- Pockets
- 1 · best druggability 0.49
Structure
x-ray diffraction · 1 distinct chain · 25% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Replicase polyprotein 1AB (EC 3.4.22.-) | protein | 302 | 25% helix, 28% strand | P59641 |
Ligands and binding sites
- CY6 · N-((3S,6R)-6-((S,E)-4-ethoxycarbonyl-1-((S)-2-oxopyrrolidin-3-yl)but-3-en-2-ylcarbamoyl)-2,9-dimethyl-4-oxodec-8-en-3-yl)-5-methylisoxazole-3-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 191 | 0.49 | 0.76 | 30 | CY6 |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 2ALV · X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed… · 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 P59641
- Elsewhere: RCSB PDB 2ALV · PDBe 2ALV · UniProt P59641
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