Research workbench
Structure of dengue virus protease with an allosteric inhibitor that blocks replication
Analyse Structure of dengue virus protease with an allosteric inhibitor that blocks… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6MO1
- 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
- B3RFT3, Q91H74
- Ligands
- I16
- Pockets
- 6 · best druggability 0.50
Structure
x-ray diffraction · 1 distinct chain · 4% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | FLAVIVIRUS_NS2B/PEPTIDASE S7 | protein | 164 | 4% helix, 43% strand | B3RFT3, Q91H74 |
Ligands and binding sites
- I16 · 5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 125 | 0.50 | 0.80 | 23 | empty |
| 2 | 151 | 0.50 | 0.78 | 17 | empty |
| 3 | 139 | 0.49 | 0.78 | 16 | empty |
| 4 | 114 | 0.42 | 0.77 | 15 | empty |
| 5 | 115 | 0.35 | 0.73 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 226 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6MO1 · 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 B3RFT3
- Every structure of UniProt Q91H74
- Elsewhere: RCSB PDB 6MO1 · PDBe 6MO1 · UniProt B3RFT3 · UniProt Q91H74
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