Research workbench
Candida albicans dihydrofolate reductase complexed with NADPH and 5- [3-(2,5-dimethoxy-4-PHENYLPHENYL)BUT-1-yn-1-yl]-6-methylpyrimidine-2, 4-diamine (UCP111E)
Analyse Candida albicans 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
- 4HOE
- Type
- protein
- Length
- 384 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P22906
- Ligands
- NDP, 18G, GLY
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 25% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 192 | 25% helix, 36% strand | P22906 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 18G · 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
- GLY · Glycine · ligand · chains A
- GOL · Glycerol · additive · 2 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 828 | 0.75 | 0.79 | 74 | GLY, NDP, 18G |
| 2 | 493 | 0.69 | 0.79 | 49 | NDP, 18G |
| 3 | 262 | 0.60 | 0.79 | 33 | empty |
Interfaces
1 interface between chains.
- A–B · 517 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4HOE · Candida albicans dihydrofolate reductase complexed with NADPH and… · the same entry in another collection · chain B against B, TM-score 1.00
- P22906 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P22906) · 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 P22906
- Elsewhere: RCSB PDB 4HOE · PDBe 4HOE · UniProt P22906
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