Research workbench
Candida glabrata dihydrofolate reductase complexed with 2,4-diamino-5- [3-methyl-3-(3-methoxy-5-(3,5-DIMETHYLPHENYL)PHENYL)PROP-1-ynyl]-6- METHYLPYRIMIDINE(UCP11153TM) and NADPH
Analyse Candida glabrata dihydrofolate reductase complexed with 2,4-diamino-5… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3EEL
- 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, 53T
- Pockets
- 4 · 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
- 53T · 5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1050 | 0.82 | 0.83 | 99 | NDP, 53T |
| 2 | 589 | 0.65 | 0.76 | 50 | empty |
| 3 | 56 | 0.47 | 0.84 | 15 | empty |
| 4 | 94 | 0.35 | 0.74 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1260 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 3EEL · Candida glabrata Dihydrofolate Reductase complexed with… · 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 3EEL · PDBe 3EEL · UniProt Q6FPH0
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