MolNFT v1 · #108756 · protein
Crystal structure of HCV NS3/4A protease in complex with an asunaprevir P1-P3 macrocyclic analog.
4WH8 · Genome polyprotein: “Crystal structure of HCV NS3/4A protease in complex with an asunaprevir P1-P3 macrocyclic analog.”. X-ray diffraction, 3 ligands (3M7, ZN, SO4), 5 pockets (best druggability 0.65). MolNFT v1 #108756 on…
- PDB
- 4WH8
- Type
- protein
- Length
- 396 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Genome polyprotein
- UniProt
- A8DG50
- Ligands
- 3M7, ZN, SO4
- Pockets
- 5 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 12% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Genome polyprotein | protein | 198 | 12% helix, 45% strand | A8DG50 |
Ligands and binding sites
- 3M7 · tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 416 | 0.65 | 0.78 | 52 | SO4 |
| 2 | 52 | 0.42 | 0.82 | 16 | empty |
| 3 | 51 | 0.40 | 0.82 | 16 | empty |
| 4 | 77 | 0.38 | 0.77 | 17 | empty |
| 5 | 80 | 0.36 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 652 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4WH8 · Crystal Structure of HCV NS3/4A protease in complex with an Asunaprevir P1-P3 macrocyclic… · 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 A8DG50
- Elsewhere: RCSB PDB 4WH8 · PDBe 4WH8 · UniProt A8DG50
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