MolNFT v1 · #71153 · protein
Crystal structure of HCV NS3/4A protease in complex with itmn-191
3M5L: “Crystal structure of HCV NS3/4A protease in complex with itmn-191”. X-ray diffraction, 3 ligands (TSV, ZN, SO4), 2 pockets (best druggability 0.43). MolNFT v1 #71153 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3M5L
- Type
- protein
- Length
- 198 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NS3/4A
- EC
- 3.4.21.98
- UniProt
- A8DG50
- Ligands
- TSV, ZN, SO4
- Pockets
- 2 · best druggability 0.43
Structure
x-ray diffraction · 1 distinct chain · 14% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NS3/4A (EC 3.4.21.98) | protein | 198 | 14% helix, 44% strand | A8DG50 |
Ligands and binding sites
- TSV · (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)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-2-yl 4-fluoro-2H-isoindole-2-carboxylate · ligand · chains A
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · 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 | 59 | 0.43 | 0.82 | 16 | empty |
| 2 | 72 | 0.34 | 0.76 | 16 | empty |
Compared structures
- 3M5L · Crystal structure of HCV NS3/4A protease in complex with ITMN-191 · 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 3M5L · PDBe 3M5L · UniProt A8DG50
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