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MolNFT v1 · #14376 · protein

Candida albicans dihydrofolate reductase complexed with dihydro- nicotinamide-adenine-dinucleotide phosphate (NADPH) and 5-chloryl-2, 4,6-quinazolinetriamine (GW1225)

1M78: “Candida albicans dihydrofolate reductase complexed with dihydro- nicotinamide-adenine-dinucleotide phosphate…”. X-ray diffraction, 2 ligands (NDP, CLZ), 3 pockets (best druggability 0.77). MolNFT v1 #14376 on GenesisL1: 3D…

PDB
1M78
Type
protein
Length
384 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Dihydrofolate reductase
EC
1.5.1.3
UniProt
P22906
Ligands
NDP, CLZ
Pockets
3 · best druggability 0.77

Structure

x-ray diffraction · 1 distinct chain · 25% helix, 36% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BDihydrofolate reductase (EC 1.5.1.3)protein19225% helix, 36% strandP22906

Ligands and binding sites

  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
  • CLZ · 5-chloryl-2,4,6-quinazolinetriamine · ligand · 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, 2 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
110390.770.7996NDP, CLZ
23280.640.7933CLZ
31170.410.7617NDP

Interfaces

1 interface between chains.

  • A–B · 500 Ų buried · 9 hydrogen bonds · protein-protein

Compared structures

  • 1M78 · Candida albicans dihydrofolate reductase complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
  • P22906 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P22906) · a predicted model of the same protein · chain B against A, TM-score 0.99

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