Research workbench
Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120B)
Analyse Staphylococcus aureus dihydrofolate reductase complexed with NADPH and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3FQ0
- Type
- protein
- Length
- 157 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.69
- Source
- Staphylococcus aureus RF122
- Molecule
- Trimethoprim-sensitive dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- Q2YY41
- Ligands
- NDP, N22
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · resolution 1.69 · 1 distinct chain · 20% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Trimethoprim-sensitive dihydrofolate reductase (EC 1.5.1.3) | protein | 157 | 20% helix, 36% strand | Q2YY41 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- N22 · 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 339 | 0.70 | 0.83 | 38 | NDP, N22 |
Compared structures
- 3FQ0 · Staphylococcus aureus dihydrofolate reductase complexed with NADPH and… · 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 Q2YY41
- Elsewhere: RCSB PDB 3FQ0 · PDBe 3FQ0 · UniProt Q2YY41
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