Research workbench
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C466 (compound 42) and NADPH
Analyse Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6LHI
- Type
- protein
- Length
- 1,063 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.59
- Source
- Plasmodium falciparum
- Molecule
- Bifunctional dihydrofolate reductase-thymidylate synthase
- UniProt
- D9N170
- Ligands
- UMP, E9X, NDP, MET
- Pockets
- 16 · best druggability 0.72
Structure
x-ray diffraction · resolution 2.59 · 2 distinct chains · 32% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional dihydrofolate reductase-thymidylate synthase | protein | 532 | 32% helix, 26% strand | D9N170 |
| B | Bifunctional dihydrofolate reductase-thymidylate synthase | protein | 531 | 31% helix, 24% strand | D9N170 |
Ligands and binding sites
- UMP · 2'-deoxyuridine 5'-monophosphate · ligand · 2 copies · chains A, B
- E9X · 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6, 6-dimethyl-1,3,5-triazine-2,4-diamine · ligand · 2 copies · chains A, B
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- MET · Methionine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 485 | 0.72 | 0.82 | 47 | E9X, NDP |
| 2 | 453 | 0.72 | 0.82 | 49 | E9X, NDP |
| 3 | 705 | 0.72 | 0.78 | 62 | UMP |
| 4 | 579 | 0.70 | 0.79 | 55 | UMP |
| 5 | 111 | 0.50 | 0.81 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 4224 Ų buried · 62 hydrogen bonds · protein-protein
Compared structures
- 6LHI · Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate… · 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 6LHI · PDBe 6LHI · UniProt D9N170
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