Research workbench
Crystal structure of hepatis C virus protease (NS3) complexed with bms-605339 aka N-(tert-butoxycarbonyl)-3-me thyl-L-valyl-(4R)-N-((1R, 2S)-1-((CYCLOPROPYLSULFONYL)CARBA moyl)-2-vinylcyclopropyl)-4-((6- methoxy-1-ISOQUINOLINYL)OX Y)-L-prolinamide
Analyse Crystal structure of hepatis C virus protease (NS3) complexed with bms-605339… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4NWK
- Type
- protein
- Length
- 188 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HCV NS3 1A protease
- UniProt
- A8DG50
- Ligands
- 2R8, ZN, SO4
- Pockets
- 2 · best druggability 0.36
Structure
x-ray diffraction · 1 distinct chain · 11% helix, 47% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HCV NS3 1A protease | protein | 188 | 11% helix, 47% strand | A8DG50 |
Ligands and binding sites
- 2R8 · N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · 7 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 62 | 0.36 | 0.78 | 18 | GOL |
| 2 | 61 | 0.34 | 0.77 | 16 | 2R8 |
Compared structures
- 4NWK · Crystal structure of hepatis c virus protease (ns3) complexed with bms-605339 aka… · 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 4NWK · PDBe 4NWK · UniProt A8DG50
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