Research workbench
X-ray crystal structure of plasmodium vivax dihydrofolate reductase in complex with pyrimethamine and its derivative
Analyse X-ray crystal structure of plasmodium vivax dihydrofolate reductase in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2BLB
- Type
- protein
- Length
- 217 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase-thymidylate synthase
- EC
- 1.5.1.3
- UniProt
- Q9TW60
- Ligands
- NDP, CP7
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase-thymidylate synthase (EC 1.5.1.3) | protein | 217 | 29% helix, 31% strand | Q9TW60 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- CP7 · 6-ethyl-5-phenylpyrimidine-2,4-diamine · ligand · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 527 | 0.73 | 0.81 | 50 | NDP, CP7, MES |
| 2 | 74 | 0.45 | 0.81 | 16 | empty |
| 3 | 74 | 0.30 | 0.74 | 20 | empty |
Compared structures
- 2BLB · X-ray crystal structure of Plasmodium vivax dihydrofolate reductase in complex with… · 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 Q9TW60
- Elsewhere: RCSB PDB 2BLB · PDBe 2BLB · UniProt Q9TW60
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