MolNFT v1 · #156129 · protein
The crystal structure of COVID-19 main protease in complex with an inhibitor N3
6LU7 · 3C-like proteinase: “The crystal structure of COVID-19 main protease in complex with an inhibitor N3”. X-ray diffraction, 3 ligands (02J, PJE, 010), 2 pockets (best druggability 0.39). MolNFT v1 #156129 on GenesisL1: 3D structure…
- PDB
- 6LU7
- Type
- protein
- Length
- 309 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase; N-[(5-methylisoxazol-3-YL)CARBONYL]ALANYL-L-valyl-N~1~…
- EC
- 3.4.22.69
- UniProt
- P0DTD1
- Ligands
- 02J, PJE, 010
- Pockets
- 2 · best druggability 0.39
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.69) | protein | 306 | 25% helix, 27% strand | P0DTD1 |
| C | N-[(5-methylisoxazol-3-YL)CARBONYL]ALANYL-L-valyl-N~1~- ((1R,2Z)-4-(benzyloxy)-4-oxo-1-{[(3R)-2-oxopyrrolidin-3- YL]METHYL}BUT-2-enyl)-L-leucinamide | protein | 3 | 0% helix, 33% strand | — |
Ligands and binding sites
- 02J · 5-methyl-1,2-oxazole-3-carboxylic acid · ligand · chains A, C
- PJE · (E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid · ligand · chains A, C
- 010 · phenylmethanol · ligand · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 87 | 0.39 | 0.77 | 22 | PJE, 010 |
| 2 | 77 | 0.34 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–C · 328 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 6LU7 · The crystal structure of COVID-19 main protease in complex with an inhibitor N3 · 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 6LU7 · PDBe 6LU7 · UniProt P0DTD1
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