MolNFT v1 · #175571 · protein
Crystal structure of the SARS-cov-2 (COVID-19) main protease in complex with MG132
7CUU · 3C protein: “Crystal structure of the SARS-cov-2 (COVID-19) main protease in complex with MG132”. X-ray diffraction, 1 ligand (ALD), 6 pockets (best druggability 0.77). MolNFT v1 #175571 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7CUU
- Type
- protein
- Length
- 612 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C protein
- EC
- 3.4.22.69
- UniProt
- P0DTD1
- Ligands
- ALD
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 25% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3C protein (EC 3.4.22.69) | protein | 306 | 25% helix, 29% strand | P0DTD1 |
Ligands and binding sites
- ALD · N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains B, A
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1010 | 0.77 | 0.79 | 86 | empty |
| 2 | 386 | 0.60 | 0.76 | 43 | empty |
| 3 | 157 | 0.51 | 0.79 | 27 | ALD |
| 4 | 172 | 0.51 | 0.78 | 32 | ALD |
| 5 | 197 | 0.47 | 0.74 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 1658 Ų buried · 41 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 7CUU · Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with MG132 · 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 7CUU · PDBe 7CUU · UniProt P0DTD1
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