MolNFT v1 · #24088 · protein
Crystal structure of SARS coronavirus main proteinase (3CLPRO) complexed with an inhibitor
1UK4 · 3C-like proteinase: “Crystal structure of SARS coronavirus main proteinase (3CLPRO) complexed with an inhibitor”. X-ray diffraction, 1 ligand (ATO), 2 pockets (best druggability 0.75). MolNFT v1 #24088 on GenesisL1: 3D structure…
- PDB
- 1UK4
- Type
- protein
- Length
- 618 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3C-like proteinase; 5-mer peptide of inhibitor
- EC
- 3.4.24.-
- UniProt
- P59641
- Ligands
- ATO
- Pockets
- 2 · best druggability 0.75
Structure
x-ray diffraction · 3 distinct chains · 25% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3C-like proteinase (EC 3.4.24.-) | protein | 301 | 26% helix, 29% strand | P59641 |
| B | 3C-like proteinase (EC 3.4.24.-) | protein | 302 | 25% helix, 27% strand | P59641 |
| G, H, K | 5-mer peptide of inhibitor | protein | 5 | 0% helix, 0% strand | — |
Ligands and binding sites
- ATO · Chloroacetone · ion · 2 copies · chains A, G, B, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 930 | 0.75 | 0.78 | 72 | empty |
| 2 | 745 | 0.68 | 0.76 | 112 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1281 Ų buried · 25 hydrogen bonds · protein-protein
- A–G · 487 Ų buried · 22 hydrogen bonds · protein-protein
- B–H · 479 Ų buried · 13 hydrogen bonds · protein-protein
- B–K · 131 Ų buried · 4 hydrogen bonds · protein-protein
- B–G · 22 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1UK4 · Crystal structure of SARS Coronavirus Main Proteinase (3CLpro) Complexed With An Inhibitor · 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 1UK4 · PDBe 1UK4 · UniProt P59641
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