Research workbench
One active site, two modes of reduction correlate the mechanism of leishmania pteridine reductase with pterin metabolism and antifolate drug resistance in trpanosomes
Analyse One active site, two modes of reduction correlate the mechanism of leishmania… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1E7W
- Type
- protein
- Length
- 525 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pteridine reductase
- EC
- 1.1.1.253
- UniProt
- Q9U1F8
- Ligands
- NDP, MTX
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pteridine reductase (EC 1.1.1.253) | protein | 267 | 48% helix, 15% strand | Q9U1F8 |
| B | Pteridine reductase (EC 1.1.1.253) | protein | 258 | 48% helix, 17% strand | Q9U1F8 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- MTX · Methotrexate · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 599 | 0.73 | 0.80 | 48 | NDP, MTX, EDO |
| 2 | 587 | 0.72 | 0.80 | 48 | NDP, MTX, EDO |
| 3 | 234 | 0.58 | 0.79 | 31 | empty |
| 4 | 69 | 0.35 | 0.78 | 22 | EDO |
| 5 | 50 | 0.26 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1898 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 1E7W · One active site, two modes of reduction correlate the mechanism of leishmania pteridine… · 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 Q9U1F8
- Elsewhere: RCSB PDB 1E7W · PDBe 1E7W · UniProt Q9U1F8
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.