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Double mutant (A16V+S108T) plasmodium falciparum DHFR-ts (T9/94) complexed with cycloguanil, NADPH and dump
Analyse Double mutant (A16V+S108T) plasmodium falciparum DHFR-ts (T9/94) complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3UM6
- Type
- protein
- Length
- 1,090 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
- A7UD81
- Ligands
- 1CY, NDP, UMP
- Pockets
- 15 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 25% 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 | 546 | 32% helix, 25% strand | A7UD81 |
| B | Bifunctional dihydrofolate reductase-thymidylate synthase (EC 1.5.1.3, 2.1.1.45) | protein | 544 | 32% helix, 24% strand | A7UD81 |
Ligands and binding sites
- 1CY · 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-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
- 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
15 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 545 | 0.73 | 0.81 | 46 | 1CY, NDP |
| 2 | 504 | 0.72 | 0.81 | 50 | 1CY, NDP |
| 3 | 620 | 0.71 | 0.79 | 62 | UMP |
| 4 | 638 | 0.70 | 0.78 | 64 | UMP |
| 5 | 313 | 0.53 | 0.74 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 4176 Ų buried · 53 hydrogen bonds · protein-protein
Compared structures
- 3UM6 · Double mutant (A16V+S108T) Plasmodium falciparum DHFR-TS (T9/94) complexed 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 A7UD81
- Elsewhere: RCSB PDB 3UM6 · PDBe 3UM6 · UniProt A7UD81
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