MolNFT v1 · #157085 · protein
Structure of dengue virus protease with an allosteric inhibitor that blocks replication
6MO1 · FLAVIVIRUS_NS2B/PEPTIDASE S7: “Structure of dengue virus protease with an allosteric inhibitor that blocks replication”. X-ray diffraction, 1 ligand (I16), 6 pockets (best druggability 0.50). MolNFT v1 #157085 on GenesisL1: 3D…
- 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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