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Structure of PTR1 from trypanosoma brucei in ternary complex with 2,4- diamino-5-[2-(2,5-DIMETHOXYPHENYL)ETHYL]THIENO[2,3-D]-pyrimidine and NADP+
Analyse Structure of PTR1 from trypanosoma brucei in ternary complex with 2,4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3MCV
- Type
- protein
- Length
- 1,000 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pteridine reductase
- EC
- 1.5.1.33
- UniProt
- O76290
- Ligands
- NAP, MCV
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pteridine reductase (EC 1.5.1.33) | protein | 251 | 47% helix, 15% strand | O76290 |
| B | Pteridine reductase (EC 1.5.1.33) | protein | 251 | 47% helix, 14% strand | O76290 |
| C | Pteridine reductase (EC 1.5.1.33) | protein | 248 | 48% helix, 15% strand | O76290 |
| D | Pteridine reductase (EC 1.5.1.33) | protein | 250 | 48% helix, 15% strand | O76290 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- MCV · 5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine · ligand · 4 copies · chains A, B, C, D
- ACT · Acetate ion · additive · 4 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 | 1138 | 0.83 | 0.84 | 69 | empty |
| 2 | 622 | 0.77 | 0.83 | 54 | NAP, MCV, ACT |
| 3 | 624 | 0.77 | 0.83 | 50 | NAP, MCV |
| 4 | 612 | 0.77 | 0.83 | 48 | NAP, MCV |
| 5 | 578 | 0.76 | 0.82 | 46 | NAP, MCV |
Interfaces
6 interfaces between chains.
- A–C · 1868 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 1859 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 1399 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 1395 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 555 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3MCV · Structure of PTR1 from Trypanosoma brucei in ternary complex with… · 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 3MCV · PDBe 3MCV · UniProt O76290
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