Research workbench
Candida glabrata dihydrofolate reductase complexed with NADPH and 6- methyl-5-[3-methyl-3-(3,4,5-TRIMETHOXYPHENYL)BUT-1-yn-1- YL]PYRIMIDINE-2,4-diamine (UCP115A)
Analyse Candida glabrata dihydrofolate reductase complexed with NADPH and 6… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3QLY
- Type
- protein
- Length
- 450 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Strain CBS138 chromosome J complete sequence
- UniProt
- Q6FPH0
- Ligands
- NDP, 55V
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 23% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Strain CBS138 chromosome J complete sequence | protein | 225 | 23% helix, 35% strand | Q6FPH0 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 55V · 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 307 | 0.73 | 0.86 | 32 | 55V |
| 2 | 435 | 0.73 | 0.83 | 64 | NDP |
| 3 | 298 | 0.72 | 0.85 | 35 | 55V |
| 4 | 67 | 0.33 | 0.75 | 15 | empty |
| 5 | 58 | 0.28 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1278 Ų buried · 28 hydrogen bonds · protein-protein
Compared structures
- 3QLY · 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 3QLY · PDBe 3QLY · UniProt Q6FPH0
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