Research workbench
Wild-type plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with fragment 148, NADPH, and dUMP
Analyse Wild-type plasmodium falciparum dihydrofolate reductase-thymidylate synthase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7CTZ
- Type
- protein
- Length
- 1,066 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.65
- Source
- Plasmodium falciparum
- Molecule
- Bifunctional dihydrofolate reductase-thymidylate synthase
- UniProt
- A7UD81
- Ligands
- NDP, UMP, GF6
- Pockets
- 15 · best druggability 0.74
Structure
x-ray diffraction · resolution 2.65 · 2 distinct chains · 33% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional dihydrofolate reductase-thymidylate synthase | protein | 534 | 33% helix, 25% strand | A7UD81 |
| B | Bifunctional dihydrofolate reductase-thymidylate synthase | protein | 532 | 33% helix, 25% strand | A7UD81 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- UMP · 2'-deoxyuridine 5'-monophosphate · ligand · 2 copies · chains A, B
- GF6 · 1-[3-(trifluoromethyl)phenyl]urea · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 433 | 0.74 | 0.84 | 51 | NDP |
| 2 | 483 | 0.74 | 0.82 | 49 | NDP, GF6 |
| 3 | 640 | 0.72 | 0.79 | 62 | UMP |
| 4 | 611 | 0.71 | 0.79 | 49 | UMP |
| 5 | 321 | 0.55 | 0.75 | 33 | empty |
Interfaces
1 interface between chains.
- A–B · 4149 Ų buried · 47 hydrogen bonds · protein-protein
Compared structures
- 7CTZ · Wild-type plasmodium falciparum dihydrofolate reductase-thymidylate synthase (pfdhfr-ts)… · 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 A7UD81
- Elsewhere: RCSB PDB 7CTZ · PDBe 7CTZ · UniProt A7UD81
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