MolNFT v1 · #178080 · protein
Double mutant plasmodium falciparum dihydrofolate reductase- thymidylate synthase (pfdhfr-ts-K1, C59R+S108N) complexed with trimethoprim (top), NADPH and dump
7F3Z · Bifunctional dihydrofolate reductase-thymidylate synthase: “Double mutant plasmodium falciparum dihydrofolate reductase- thymidylate synthase (pfdhfr-ts-K1, C59R+S108N)…”. X-ray diffraction, 3 ligands (NDP, UMP, TOP), 17 pockets…
- PDB
- 7F3Z
- Type
- protein
- Length
- 1,096 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional dihydrofolate reductase-thymidylate synthase
- UniProt
- C3S7P8
- Ligands
- NDP, UMP, TOP
- Pockets
- 17 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional dihydrofolate reductase-thymidylate synthase | protein | 548 | 32% helix, 25% strand | C3S7P8 |
| B | Bifunctional dihydrofolate reductase-thymidylate synthase | protein | 548 | 31% helix, 25% strand | C3S7P8 |
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
- TOP · Trimethoprim · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 404 | 0.76 | 0.85 | 45 | NDP, TOP |
| 2 | 394 | 0.73 | 0.83 | 45 | NDP, TOP |
| 3 | 523 | 0.68 | 0.78 | 53 | UMP |
| 4 | 554 | 0.66 | 0.76 | 51 | UMP |
| 5 | 244 | 0.49 | 0.74 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 4330 Ų buried · 56 hydrogen bonds · protein-protein
Compared structures
- 7F3Z · Double mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase… · 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 C3S7P8
- Elsewhere: RCSB PDB 7F3Z · PDBe 7F3Z · UniProt C3S7P8
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