MolNFT v1 · #142384 · protein
Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum DHFR-ts complexed with BT1, NADPH, and dump
6A2L · Bifunctional dihydrofolate reductase-thymidylate synthase: “Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum DHFR-ts complexed with…”. X-ray diffraction, 3 ligands (9QO, NAP, UMP), 17 pockets (best…
- PDB
- 6A2L
- Type
- protein
- Length
- 1,050 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional dihydrofolate reductase-thymidylate synthase
- UniProt
- D9N170
- Ligands
- 9QO, NAP, UMP
- Pockets
- 17 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional dihydrofolate reductase-thymidylate synthase | protein | 529 | 33% helix, 25% strand | D9N170 |
| B | Bifunctional dihydrofolate reductase-thymidylate synthase | protein | 521 | 32% helix, 27% strand | D9N170 |
Ligands and binding sites
- 9QO · 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl) oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- UMP · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 490 | 0.73 | 0.82 | 48 | 9QO, NAP |
| 2 | 463 | 0.72 | 0.81 | 47 | 9QO, NAP |
| 3 | 616 | 0.71 | 0.79 | 69 | UMP |
| 4 | 507 | 0.68 | 0.79 | 51 | UMP |
| 5 | 124 | 0.49 | 0.79 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 4197 Ų buried · 50 hydrogen bonds · protein-protein
Compared structures
- 6A2L · Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum… · 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 D9N170
- Elsewhere: RCSB PDB 6A2L · PDBe 6A2L · UniProt D9N170
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