MolNFT v1 · #186216 · protein
Crystal structure of DFRA5 dihydrofolate reductase in complex with trimethoprim and NADPH
7R6G · Dihydrofolate reductase type 5: “Crystal structure of DFRA5 dihydrofolate reductase in complex with trimethoprim and NADPH”. X-ray diffraction, 3 ligands (TOP, NDP, SO4), 2 pockets (best druggability 0.73). MolNFT v1 #186216 on…
- PDB
- 7R6G
- Type
- protein
- Length
- 314 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase type 5
- EC
- 1.5.1.3
- UniProt
- P11731
- Ligands
- TOP, NDP, SO4
- Pockets
- 2 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 22% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase type 5 (EC 1.5.1.3) | protein | 157 | 22% helix, 37% strand | P11731 |
Ligands and binding sites
- TOP · Trimethoprim · ligand · 2 copies · chains A, B
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 482 | 0.73 | 0.82 | 52 | TOP, NDP |
| 2 | 474 | 0.72 | 0.82 | 47 | TOP, NDP |
Interfaces
1 interface between chains.
- A–B · 978 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 7R6G · Crystal structure of DfrA5 dihydrofolate reductase in complex with TRIMETHOPRIM and NADPH · the same entry in another collection · chain A against A, TM-score 1.00
- P11731 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase type 5 (P11731) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P11731
- Elsewhere: RCSB PDB 7R6G · PDBe 7R6G · UniProt P11731
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