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Crystal structure of the SARS-cov-2(2019-ncov) main protease in complex with compound 11
Analyse Crystal structure of the SARS-cov-2(2019-ncov) main protease in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7M8M
- Type
- protein
- Length
- 604 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase
- EC
- 3.4.22.69
- UniProt
- P0DTD1
- Ligands
- YSG
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 26% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.69) | protein | 301 | 26% helix, 28% strand | P0DTD1 |
| B | 3C-like proteinase (EC 3.4.22.69) | protein | 303 | 25% helix, 29% strand | P0DTD1 |
Ligands and binding sites
- YSG · 5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1042 | 0.77 | 0.79 | 93 | empty |
| 2 | 538 | 0.61 | 0.74 | 81 | empty |
| 3 | 222 | 0.52 | 0.76 | 28 | empty |
| 4 | 204 | 0.50 | 0.76 | 29 | YSG |
| 5 | 111 | 0.43 | 0.77 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 1372 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 7M8M · Crystal structure of the SARS-cov-2(2019-ncov) main protease in complex with compound 11 · 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 7M8M · PDBe 7M8M · UniProt P0DTD1
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