MolNFT v2 · #182063 · protein
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BRU-CON-c4e3408a-1 (Mpro-P0145)
7GIY · 3C-like proteinase: “Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal…”. X-ray diffraction at 2.04, 2 ligands (OI4, CL), 7 pockets (best druggability 0.77). MolNFT v2 #182063 on…
- PDB
- 7GIY
- Type
- protein
- Length
- 606 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.04
- Source
- Severe acute respiratory syndrome coronavirus 2
- Molecule
- 3C-like proteinase
- EC
- 3.4.22.69
- UniProt
- P0DTD1
- Ligands
- OI4, CL
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · resolution 2.04 · 2 distinct chains · 26% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.69) | protein | 301 | 25% helix, 30% strand | P0DTD1 |
| B | 3C-like proteinase (EC 3.4.22.69) | protein | 305 | 27% helix, 29% strand | P0DTD1 |
Ligands and binding sites
- OI4 · (4R)-6-chloro-N-(4-methylpyridin-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains B
- DMS · Dimethyl sulfoxide · additive · 9 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1019 | 0.77 | 0.79 | 91 | DMS |
| 2 | 51 | 0.70 | 0.98 | 19 | DMS |
| 3 | 439 | 0.62 | 0.76 | 70 | DMS |
| 4 | 189 | 0.51 | 0.77 | 32 | empty |
| 5 | 174 | 0.47 | 0.76 | 30 | DMS, OI4 |
Interfaces
1 interface between chains.
- A–B · 1473 Ų buried · 38 hydrogen bonds · protein-protein
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 7GIY · PDBe 7GIY · UniProt P0DTD1
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