MolNFT v1 · #76466 · protein
Candida albicans dihydrofolate reductase complexed with NADPH and 6- methyl-5-[(3R)-3-(3,4,5-TRIMETHOXYPHENYL)PENT-1-yn-1-YL]PYRIMIDINE-2, 4-diamine (UCP112A)
3QLR · Putative uncharacterized protein CAJ7.0360: “Candida albicans dihydrofolate reductase complexed with NADPH and 6…”. X-ray diffraction, 3 ligands (NDP, QLR, GLY), 3 pockets (best druggability 0.75). MolNFT v1 #76466 on GenesisL1: 3D…
- PDB
- 3QLR
- Type
- protein
- Length
- 384 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative uncharacterized protein CAJ7.0360
- UniProt
- Q5A5E0
- Ligands
- NDP, QLR, GLY
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Putative uncharacterized protein CAJ7.0360 | protein | 192 | 24% helix, 36% strand | Q5A5E0 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- QLR · 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
- GLY · Glycine · ligand · 2 copies · chains A, B
- 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 | 787 | 0.75 | 0.79 | 73 | GLY, NDP, QLR |
| 2 | 496 | 0.69 | 0.79 | 47 | NDP, QLR |
| 3 | 280 | 0.59 | 0.79 | 34 | GLY |
Interfaces
1 interface between chains.
- A–B · 503 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3QLR · Candida albicans dihydrofolate reductase complexed with NADPH and… · the same entry in another collection · chain B against B, 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 3QLR · PDBe 3QLR · UniProt Q5A5E0
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