MolNFT v1 · #118115 · protein
Crystal structure of a genotype 1A/3A chimeric HCV NS3/4A protease in complex with vaniprevir
5ESB · NS3 protease: “Crystal structure of a genotype 1A/3A chimeric HCV NS3/4A protease in complex with vaniprevir”. X-ray diffraction, 3 ligands (SU3, ZN, SO4), 1 pocket (best druggability 0.33). MolNFT v1 #118115 on GenesisL1: 3D…
- PDB
- 5ESB
- Type
- protein
- Length
- 193 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NS3 protease
- UniProt
- C1KIK8
- Ligands
- SU3, ZN, SO4
- Pockets
- 1 · best druggability 0.33
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NS3 protease | protein | 193 | 13% helix, 45% strand | C1KIK8 |
Ligands and binding sites
- SU3 · (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · 2 copies · 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 | 71 | 0.33 | 0.75 | 16 | empty |
Compared structures
- 5ESB · Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with… · 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 C1KIK8
- Elsewhere: RCSB PDB 5ESB · PDBe 5ESB · UniProt C1KIK8
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