MolNFT v1 · #80134 · protein
Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester inhibitor SG85
3TNT: “Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester…”. X-ray diffraction, 1 ligand (G85), 2 pockets (best druggability 0.50). MolNFT v1 #80134 on GenesisL1: 3D structure, binding…
- PDB
- 3TNT
- Type
- protein
- Length
- 306 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SARS coronavirus main protease
- EC
- 3.4.19.12, 3.4.22.69, 3.4.22.-
- UniProt
- P0C6U8
- Ligands
- G85
- Pockets
- 2 · best druggability 0.50
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SARS coronavirus main protease (EC 3.4.19.12, 3.4.22.69, 3.4.22.-) | protein | 306 | 24% helix, 29% strand | P0C6U8 |
Ligands and binding sites
- G85 · N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide · ligand · 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 | 184 | 0.50 | 0.77 | 29 | G85 |
| 2 | 72 | 0.35 | 0.76 | 14 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 3TNT · Crystal structure of SARS coronavirus main protease complexed with an alpha… · 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 3TNT · PDBe 3TNT · UniProt P0C6U8
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