MolNFT v1 · #172119 · protein
Crystal structure of SARS COV2 main protease in complex with inhibitor telaprevir
6ZRT: “Crystal structure of SARS COV2 main protease in complex with inhibitor telaprevir”. X-ray diffraction, 1 ligand (SV6), 4 pockets (best druggability 0.53). MolNFT v1 #172119 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6ZRT
- Type
- protein
- Length
- 304 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Main protease
- EC
- 3.4.19.12, 3.4.22.-, 3.4.22.69, 2.7.7.48, 3.6.4.12, 3.6.4.13, 3.1.13.-, 3.1.-.-, 2.1.1.-
- UniProt
- P0DTD1
- Ligands
- SV6
- Pockets
- 4 · best druggability 0.53
Structure
x-ray diffraction · 1 distinct chain · 27% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Main protease (EC 3.4.19.12, 3.4.22.-, 3.4.22.69, 2.7.7.48, 3.6.4.12, 3.6.4.13, 3.1.13.-, 3.1.-.-, 2.1.1.-) | protein | 304 | 27% helix, 29% strand | P0DTD1 |
Ligands and binding sites
- SV6 · (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide · ligand · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 232 | 0.53 | 0.77 | 28 | SV6 |
| 2 | 99 | 0.49 | 0.81 | 20 | DMS |
| 3 | 63 | 0.35 | 0.78 | 14 | empty |
| 4 | 86 | 0.35 | 0.75 | 15 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 6ZRT · Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir · 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 P0DTD1
- Elsewhere: RCSB PDB 6ZRT · PDBe 6ZRT · UniProt P0DTD1
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