MolNFT v1 · #151475 · protein
Trypanosoma brucei PTR1 in complex with the triazine inhibitor 2A (F219).
6HOW · Pteridine reductase: “Trypanosoma brucei PTR1 in complex with the triazine inhibitor 2A (F219).”. X-ray diffraction, 2 ligands (NAP, GJQ), 8 pockets (best druggability 0.83). MolNFT v1 #151475 on GenesisL1: 3D structure, binding…
- PDB
- 6HOW
- Type
- protein
- Length
- 983 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pteridine reductase
- UniProt
- O76290
- Ligands
- NAP, GJQ
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | Pteridine reductase | protein | 248 | 48% helix, 16% strand | O76290 |
| C | Pteridine reductase | protein | 239 | 47% helix, 15% strand | O76290 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- GJQ · (2~{R})-1-(3,4-dichlorophenyl)-2-(4-nitrophenyl)-2~{H}-1,3,5-triazine-4,6-diamine · ligand · 3 copies · chains A, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1080 | 0.83 | 0.84 | 69 | empty |
| 2 | 616 | 0.74 | 0.80 | 46 | NAP, GJQ |
| 3 | 566 | 0.73 | 0.81 | 48 | NAP, GJQ |
| 4 | 599 | 0.72 | 0.80 | 47 | NAP, GJQ |
| 5 | 463 | 0.66 | 0.78 | 42 | NAP |
Interfaces
6 interfaces between chains.
- A–D · 1842 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 1816 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 1406 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 1396 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 568 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 6HOW · Trypanosoma brucei PTR1 in complex with the triazine inhibitor 2a (F219). · 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 6HOW · PDBe 6HOW · UniProt O76290
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