MolNFT v1 · #121289 · protein
Fluorine substituted 5-methyl-6-(4'-trifluoromethoxyphenythio) THIENO[2,3-D]PYRIMIDINE-2,4-diamine
5HQZ · Dihydrofolate reductase: “Fluorine substituted 5-methyl-6-(4'-trifluoromethoxyphenythio) THIENO[2,3-D]PYRIMIDINE-2,4-diamine”. X-ray diffraction, 2 ligands (NDP, 64J), 2 pockets (best druggability 0.74). MolNFT v1 #121289 on…
- PDB
- 5HQZ
- Type
- protein
- Length
- 186 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P00374
- Ligands
- NDP, 64J
- Pockets
- 2 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 22% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 186 | 22% helix, 33% strand | P00374 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- 64J · 5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine · ligand · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 380 | 0.74 | 0.85 | 41 | NDP, 64J |
| 2 | 64 | 0.37 | 0.78 | 19 | empty |
Compared structures
- 5HQZ · Fluorine substituted 5-methyl-6-(4'-trifluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4… · the same entry in another collection · chain A against A, TM-score 1.00
- P00374 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P00374) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P00374
- Elsewhere: RCSB PDB 5HQZ · PDBe 5HQZ · UniProt P00374
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