GL1X · GenesisL1 explorer

MolNFT v1 · #93653 · protein

Candida albicans dihydrofolate reductase complexed with NADPH and 5- {3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-METHOXYPHENYL]PROP-1-yn-1- yl}-6-ethylpyrimidine-2,4-diamine (UCP1018)

4H96: “Candida albicans dihydrofolate reductase complexed with NADPH and 5…”. X-ray diffraction, 2 ligands (NDP, 14Q), 2 pockets (best druggability 0.74). MolNFT v1 #93653 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
4H96
Type
protein
Length
378 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, 14Q
Pockets
2 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 22% helix, 35% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BDihydrofolate reductase (EC 1.5.1.3)protein18922% helix, 35% strandQ5A5E0

Ligands and binding sites

  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
  • 14Q · 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-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

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
111980.740.7784NDP, 14Q
25650.700.7948NDP, 14Q

Interfaces

1 interface between chains.

  • A–B · 204 Ų buried · 6 hydrogen bonds · protein-protein

Compared structures

  • 4H96 · Candida albicans dihydrofolate reductase complexed with NADPH and… · the same entry in another collection · chain A against A, TM-score 1.00

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