MolNFT v1 · #76472 · protein
Candida glabrata 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)
3QLX: “Candida glabrata dihydrofolate reductase complexed with NADPH and 6…”. X-ray diffraction, 2 ligands (NDP, QLR), 5 pockets (best druggability 0.82). MolNFT v1 #76472 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3QLX
- 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, QLR
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase | protein | 225 | 24% helix, 36% strand | Q6FPH0 |
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
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1047 | 0.82 | 0.83 | 109 | NDP, QLR |
| 2 | 557 | 0.64 | 0.76 | 52 | empty |
| 3 | 54 | 0.41 | 0.82 | 11 | empty |
| 4 | 57 | 0.38 | 0.80 | 13 | empty |
| 5 | 55 | 0.27 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1257 Ų buried · 28 hydrogen bonds · protein-protein
Compared structures
- 3QLX · 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 3QLX · PDBe 3QLX · UniProt Q6FPH0
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