Research workbench
Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217)
Analyse Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6HNR
- Type
- protein
- Length
- 994 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pteridine reductase
- UniProt
- O76290
- Ligands
- NAP, GFE
- Pockets
- 7 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Pteridine reductase | protein | 249 | 47% helix, 15% strand | O76290 |
| B | Pteridine reductase | protein | 248 | 47% helix, 15% strand | O76290 |
| C | Pteridine reductase | protein | 248 | 47% helix, 15% strand | O76290 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- GFE · 1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine · ligand · 4 copies · chains A, B, C, D
- ACT · Acetate ion · additive · 2 copies · chains B, C
- GOL · Glycerol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1100 | 0.83 | 0.84 | 70 | empty |
| 2 | 648 | 0.76 | 0.82 | 48 | NAP, GFE |
| 3 | 645 | 0.76 | 0.82 | 48 | NAP, GFE |
| 4 | 639 | 0.76 | 0.82 | 47 | NAP, GFE |
| 5 | 656 | 0.76 | 0.81 | 51 | NAP, GFE |
Interfaces
6 interfaces between chains.
- A–D · 1903 Ų buried · 18 hydrogen bonds · protein-protein
- B–C · 1841 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 1412 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 1402 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 567 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 6HNR · Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217) · 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 O76290
- Elsewhere: RCSB PDB 6HNR · PDBe 6HNR · UniProt O76290
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.