MolNFT v1 · #93654 · protein
Candida albicans dihydrofolate reductase complexed with NADPH and 5- {3-[3-methoxy-5-(4-METHYLPHENYL)PHENYL]BUT-1-yn-1-yl}-6- methylpyrimidine-2,4-diamine (UCP111D4M)
4H97: “Candida albicans dihydrofolate reductase complexed with NADPH and 5…”. X-ray diffraction, 2 ligands (NDP, 53S), 3 pockets (best druggability 0.76). MolNFT v1 #93654 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4H97
- Type
- protein
- Length
- 380 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- Q5A5E0
- Ligands
- NDP, 53S
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 190 | 24% helix, 35% strand | Q5A5E0 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 53S · 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains 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 | 833 | 0.76 | 0.79 | 74 | NDP, 53S |
| 2 | 410 | 0.70 | 0.81 | 31 | 53S |
| 3 | 102 | 0.43 | 0.78 | 17 | NDP |
Interfaces
1 interface between chains.
- A–B · 200 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4H97 · Candida albicans 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 Q5A5E0
- Elsewhere: RCSB PDB 4H97 · PDBe 4H97 · UniProt Q5A5E0
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