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Crystal structure of pteridine reductase 1 (PTR1) from trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor 6-[(4- METHOXYBENZYL)SULFANYL]PYRIMIDINE-2,4-diamine (AX6)
Analyse Crystal structure of pteridine reductase 1 (PTR1) from trypanosoma brucei in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3JQG
- Type
- protein
- Length
- 994 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pteridine reductase 1
- EC
- 1.5.1.33
- UniProt
- Q581W1
- Ligands
- NAP, AX6
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Pteridine reductase 1 (EC 1.5.1.33) | protein | 249 | 47% helix, 14% strand | Q581W1 |
| B, C | Pteridine reductase 1 (EC 1.5.1.33) | protein | 248 | 48% helix, 15% strand | Q581W1 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- AX6 · 6-[(4-methoxybenzyl)sulfanyl]pyrimidine-2,4-diamine · ligand · 4 copies · chains A, B, C, 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 | 1144 | 0.83 | 0.84 | 68 | empty |
| 2 | 630 | 0.76 | 0.82 | 46 | NAP, AX6 |
| 3 | 630 | 0.76 | 0.82 | 47 | NAP, AX6 |
| 4 | 617 | 0.75 | 0.82 | 47 | NAP, AX6 |
| 5 | 591 | 0.75 | 0.82 | 47 | NAP, AX6 |
Interfaces
6 interfaces between chains.
- B–D · 1852 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 1845 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 1427 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 1407 Ų buried · 11 hydrogen bonds · protein-protein
- A–D · 553 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 3JQG · Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary… · 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 Q581W1
- Elsewhere: RCSB PDB 3JQG · PDBe 3JQG · UniProt Q581W1
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