MolNFT v1 · #63148 · protein
Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3-methoxy-5-(2,6-DIMETHYLPHENYL)PHENYL)BUT-1-ynyl]- 6-methylpyrimidine
3F0Q · Trimethoprim-sensitive dihydrofolate reductase: “Staphylococcus aureus dihydrofolate reductase complexed with NADPH and…”. X-ray diffraction, 2 ligands (NDP, 52V), 1 pocket (best druggability 0.71). MolNFT v1 #63148 on GenesisL1: 3D…
- PDB
- 3F0Q
- Type
- protein
- Length
- 157 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trimethoprim-sensitive dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- Q2YY41
- Ligands
- NDP, 52V
- Pockets
- 1 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 20% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X | 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 X
- 52V · 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine · ligand · chains X
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 | 378 | 0.71 | 0.82 | 44 | NDP, 52V |
Compared structures
- 3F0Q · Staphylococcus aureus dihydrofolate reductase complexed with NADPH and… · the same entry in another collection · chain X against X, 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 3F0Q · PDBe 3F0Q · UniProt Q2YY41
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