MolNFT v1 · #38582 · protein
Crystal structure of trypanosoma cruzi dihydrofolate reductase- thymidylate synthase
2H2Q · Bifunctional dihydrofolate reductase-thymidylate synthase: “Crystal structure of trypanosoma cruzi dihydrofolate reductase- thymidylate synthase”. X-ray diffraction, 2 ligands (NAP, DU), 17 pockets (best druggability 0.77). MolNFT…
- PDB
- 2H2Q
- Type
- protein
- Length
- 1,006 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional dihydrofolate reductase-thymidylate synthase
- EC
- 1.5.1.3, 2.1.1.45
- UniProt
- Q27793
- Ligands
- NAP, DU
- Pockets
- 17 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional dihydrofolate reductase-thymidylate synthase (EC 1.5.1.3, 2.1.1.45) | protein | 514 | 31% helix, 26% strand | Q27793 |
| B | Bifunctional dihydrofolate reductase-thymidylate synthase (EC 1.5.1.3, 2.1.1.45) | protein | 492 | 31% helix, 27% strand | Q27793 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- DU · 2'-deoxyuridine-5'-monophosphate · ligand · 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, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 634 | 0.77 | 0.83 | 61 | empty |
| 2 | 490 | 0.73 | 0.82 | 46 | NAP |
| 3 | 469 | 0.65 | 0.77 | 43 | empty |
| 4 | 529 | 0.64 | 0.76 | 39 | empty |
| 5 | 345 | 0.62 | 0.78 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 824 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 2H2Q · Crystal structure of Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate synthase · the same entry in another collection · chain A against A, TM-score 1.00
- Q27793 · AlphaFold monomer V2.0 prediction for bifunctional dihydrofolate reductase-thymidylate… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q27793
- Elsewhere: RCSB PDB 2H2Q · PDBe 2H2Q · UniProt Q27793
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.