MolNFT v1 · #181937 · protein
SARS-cov-2 main protease (mpro) C145A in complex with cleavage site NSP10/11 (P6-P1)
7MB9 · 3C-like proteinase: “SARS-cov-2 main protease (mpro) C145A in complex with cleavage site NSP10/11 (P6-P1)”. X-ray diffraction, 4 pockets (best druggability 0.76). MolNFT v1 #181937 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7MB9
- Type
- protein
- Length
- 619 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase; Arg-glu-pro-met-leu-gln
- EC
- 3.4.22.69
- UniProt
- P0DTD1
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 24% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.69) | protein | 302 | 25% helix, 29% strand | P0DTD1 |
| B | 3C-like proteinase (EC 3.4.22.69) | protein | 305 | 25% helix, 29% strand | P0DTD1 |
| C, D | Arg-glu-pro-met-leu-gln | protein | 6 | 0% helix, 33% strand | P0DTD1 |
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 | 923 | 0.76 | 0.79 | 88 | empty |
| 2 | 261 | 0.50 | 0.74 | 48 | empty |
| 3 | 195 | 0.49 | 0.76 | 31 | empty |
| 4 | 140 | 0.41 | 0.74 | 27 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1444 Ų buried · 36 hydrogen bonds · protein-protein
- A–C · 609 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 564 Ų buried · 15 hydrogen bonds · protein-protein
- A–D · 40 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 37 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7MB9 · SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp10/11 (P6-P1) · 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 7MB9 · PDBe 7MB9 · UniProt P0DTD1
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