Research workbench
Crystal structure of MERS-cov 3CLPRO in complex with the non-covalent inhibitor wu-04
Analyse Crystal structure of MERS-cov 3CLPRO in complex with the non-covalent inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7ENE
- Type
- protein
- Length
- 1,216 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ORF1A protein
- UniProt
- A0A0A7E693
- Ligands
- J7R
- Pockets
- 10 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 23% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | ORF1A protein | protein | 304 | 23% helix, 30% strand | A0A0A7E693 |
Ligands and binding sites
- J7R · ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 897 | 0.79 | 0.81 | 75 | empty |
| 2 | 949 | 0.77 | 0.80 | 74 | empty |
| 3 | 797 | 0.70 | 0.76 | 86 | empty |
| 4 | 840 | 0.69 | 0.75 | 86 | empty |
| 5 | 485 | 0.68 | 0.79 | 57 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1416 Ų buried · 29 hydrogen bonds · protein-protein
- C–D · 1415 Ų buried · 28 hydrogen bonds · protein-protein
- A–C · 662 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 7ENE · Crystal structure of MERS-CoV 3CLpro in complex with the non-covalent inhibitor WU-04 · 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 A0A0A7E693
- Elsewhere: RCSB PDB 7ENE · PDBe 7ENE · UniProt A0A0A7E693
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