MolNFT v1 · #157084 · protein
Structure of dengue virus protease with an allosteric inhibitor that blocks replication
6MO0 · FLAVIVIRUS_NS2B/PEPTIDASE S7: “Structure of dengue virus protease with an allosteric inhibitor that blocks replication”. X-ray diffraction, 1 ligand (JVJ), 4 pockets (best druggability 0.51). MolNFT v1 #157084 on GenesisL1: 3D…
- PDB
- 6MO0
- Type
- protein
- Length
- 328 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- FLAVIVIRUS_NS2B/PEPTIDASE S7
- UniProt
- A0A0B4L2Y4, Q91H74
- Ligands
- JVJ
- Pockets
- 4 · best druggability 0.51
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | FLAVIVIRUS_NS2B/PEPTIDASE S7 | protein | 164 | 4% helix, 44% strand | A0A0B4L2Y4, Q91H74 |
Ligands and binding sites
- JVJ · 1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl) methoxy]pyrazin-2-yl}phenyl)methanamine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 156 | 0.51 | 0.78 | 21 | empty |
| 2 | 101 | 0.46 | 0.80 | 19 | empty |
| 3 | 180 | 0.44 | 0.75 | 29 | empty |
| 4 | 106 | 0.43 | 0.78 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 287 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6MO0 · Structure of dengue virus protease with an allosteric Inhibitor that blocks replication · 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 A0A0B4L2Y4
- Every structure of UniProt Q91H74
- Elsewhere: RCSB PDB 6MO0 · PDBe 6MO0 · UniProt A0A0B4L2Y4 · UniProt Q91H74
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