MolNFT v1 · #38430 · protein
Crystal structure of SARS coronavirus 3CL protease inhibitor complex
2GX4 · 3C-like proteinase: “Crystal structure of SARS coronavirus 3CL protease inhibitor complex”. X-ray diffraction, 1 ligand (NOL), 3 pockets (best druggability 0.53). MolNFT v1 #38430 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2GX4
- Type
- protein
- Length
- 306 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase
- EC
- 3.4.22.-
- UniProt
- P59641
- Ligands
- NOL
- Pockets
- 3 · best druggability 0.53
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.22.-) | protein | 306 | 24% helix, 28% strand | P59641 |
Ligands and binding sites
- NOL · N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-3-cyclohexyl-N-[(1S)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}ethyl]-L-alaninamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 212 | 0.53 | 0.78 | 30 | NOL |
| 2 | 57 | 0.30 | 0.75 | 13 | empty |
| 3 | 50 | 0.27 | 0.74 | 13 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 2GX4 · Crystal structure of SARS coronavirus 3CL protease inhibitor complex · 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 P59641
- Elsewhere: RCSB PDB 2GX4 · PDBe 2GX4 · UniProt P59641
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