Research workbench
NS5B in complex with lactam-thiophene carboxylic acids
Analyse NS5B in complex with lactam-thiophene carboxylic acids in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4TN2
- Type
- protein
- Length
- 561 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Genome polyprotein
- Ligands
- 33J
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Genome polyprotein | protein | 561 | 47% helix, 15% strand | — |
Ligands and binding sites
- 33J · 3-[(2R)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthiophene-2-carboxylic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1102 | 0.80 | 0.81 | 80 | empty |
| 2 | 157 | 0.47 | 0.76 | 23 | 33J |
| 3 | 123 | 0.45 | 0.77 | 18 | empty |
| 4 | 104 | 0.40 | 0.76 | 26 | empty |
| 5 | 61 | 0.36 | 0.78 | 16 | empty |
Compared structures
- 4TN2 · NS5b in complex with lactam-thiophene carboxylic acids · 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
- Elsewhere: RCSB PDB 4TN2 · PDBe 4TN2
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