MolNFT v1 · #175541 · protein
Wild-type plasmodium falciparum dihydrofolate reductase-thymidylate synthase (pfdhfr-ts) complexed with fragment 820, NADPH, dump
7CTW · Bifunctional dihydrofolate reductase-thymidylate synthase: “Wild-type plasmodium falciparum dihydrofolate reductase-thymidylate synthase (pfdhfr-ts) complexed with…”. X-ray diffraction, 3 ligands (NDP, GEX, PO4), 19 pockets (best…
- PDB
- 7CTW
- Type
- protein
- Length
- 1,057 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional dihydrofolate reductase-thymidylate synthase
- UniProt
- A7UD81
- Ligands
- NDP, GEX, PO4
- Pockets
- 19 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional dihydrofolate reductase-thymidylate synthase | protein | 534 | 30% helix, 25% strand | A7UD81 |
| B | Bifunctional dihydrofolate reductase-thymidylate synthase | protein | 523 | 28% helix, 24% strand | A7UD81 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- GEX · 1-(2-methylsulfanylphenyl)piperazine · ligand · chains A
- PO4 · Phosphate ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 462 | 0.74 | 0.83 | 45 | NDP, GEX |
| 2 | 483 | 0.73 | 0.82 | 49 | NDP |
| 3 | 684 | 0.71 | 0.78 | 57 | PO4 |
| 4 | 518 | 0.65 | 0.77 | 41 | empty |
| 5 | 201 | 0.54 | 0.78 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 4288 Ų buried · 51 hydrogen bonds · protein-protein
Compared structures
- 7CTW · 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 7CTW · PDBe 7CTW · UniProt A7UD81
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