Research workbench
Candida glabrata dihydrofolate reductase complexed with NADPH and 5- [3-(2-methoxy-4-PHENYLPHENYL)BUT-1-yn-1-yl]-6-methylpyrimidine-2,4- diamine (UCP111H)
Analyse Candida glabrata dihydrofolate reductase complexed with NADPH and 5… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4HOG
- Type
- protein
- Length
- 450 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- UniProt
- Q6FPH0
- Ligands
- NDP, 18H, CL
- Pockets
- 3 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase | protein | 225 | 24% helix, 35% strand | Q6FPH0 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 18H · 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1061 | 0.82 | 0.83 | 107 | NDP, 18H, CL |
| 2 | 609 | 0.66 | 0.76 | 55 | empty |
| 3 | 50 | 0.30 | 0.75 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 1268 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 4HOG · Candida glabrata 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 Q6FPH0
- Elsewhere: RCSB PDB 4HOG · PDBe 4HOG · UniProt Q6FPH0
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.