MolNFT v1 · #180678 · protein
Crystal structure of HCV NS3/4A D168A protease in complex with NR01- 129
7L7L · NS3/4A protease: “Crystal structure of HCV NS3/4A D168A protease in complex with NR01- 129”. X-ray diffraction, 2 ligands (XSS, ZN), 2 pockets (best druggability 0.41). MolNFT v1 #180678 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7L7L
- Type
- protein
- Length
- 198 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NS3/4A protease
- UniProt
- A8DG50
- Ligands
- XSS, ZN
- Pockets
- 2 · best druggability 0.41
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NS3/4A protease | protein | 198 | 15% helix, 44% strand | A8DG50 |
Ligands and binding sites
- XSS · 1,1,1-trifluoro-2-methylpropan-2-yl [(2r,6s,12z,13as, 14ar,16as)-2-{[6-methoxy-3-(trifluoromethyl) quinoxalin-2-yl]oxy}-14A-{[(1-methylcyclopropyl) sulfonyl]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 · chains A
- ZN · Zinc ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 3 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 | 52 | 0.41 | 0.82 | 16 | empty |
| 2 | 66 | 0.32 | 0.75 | 16 | empty |
Compared structures
- 7L7L · Crystal structure of HCV NS3/4A D168A protease in complex with NR01-129 · 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 7L7L · PDBe 7L7L · UniProt A8DG50
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