Research workbench
Crystal structure of HCV NS3/4A wt protease in complex with aj-21 (mk- 5172 linear analogue)
Analyse Crystal structure of HCV NS3/4A wt protease in complex with aj-21 (mk- 5172… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6CVY
- Type
- protein
- Length
- 200 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NS3 protease
- UniProt
- A0A0B4WYC6
- Ligands
- FHD, ZN, SO4
- Pockets
- 1 · best druggability 0.31
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NS3 protease | protein | 200 | 16% helix, 44% strand | A0A0B4WYC6 |
Ligands and binding sites
- FHD · 3-methyl-N-[(pentyloxy)carbonyl]-L-valyl-(4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl) sulfonyl]carbamoyl}cyclopropyl]-L-prolinamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 59 | 0.31 | 0.75 | 16 | empty |
Compared structures
- 6CVY · Crystal structure of HCV NS3/4A WT protease in complex with AJ-21 (MK-5172 linear… · 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 A0A0B4WYC6
- Elsewhere: RCSB PDB 6CVY · PDBe 6CVY · UniProt A0A0B4WYC6
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