MolNFT v1 · #142386 · protein
Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum DHFR-ts complexed with BT2, NADPH, and dump
6A2N · 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 (9QR, NAP, UMP), 14 pockets (best…
- PDB
- 6A2N
- Type
- protein
- Length
- 1,094 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional dihydrofolate reductase-thymidylate synthase
- UniProt
- D9N170
- Ligands
- 9QR, NAP, UMP
- Pockets
- 14 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bifunctional dihydrofolate reductase-thymidylate synthase | protein | 547 | 31% helix, 24% strand | D9N170 |
Ligands and binding sites
- 9QR · 5-(4-{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
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 488 | 0.73 | 0.82 | 47 | 9QR, NAP |
| 2 | 642 | 0.72 | 0.79 | 63 | UMP |
| 3 | 513 | 0.72 | 0.81 | 48 | 9QR, NAP |
| 4 | 521 | 0.67 | 0.78 | 51 | UMP |
| 5 | 305 | 0.56 | 0.76 | 35 | empty |
Interfaces
1 interface between chains.
- A–B · 4184 Ų buried · 51 hydrogen bonds · protein-protein
Compared structures
- 6A2N · 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 6A2N · PDBe 6A2N · UniProt D9N170
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