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MolNFT v1 · #120906 · protein

Staphylococcus aureus dihydrofolate reductase complexed with cyclized alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-YL)PROP- 2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1175)

5HF2: “Staphylococcus aureus dihydrofolate reductase complexed with cyclized alpha-NADPH anomer and…”. X-ray diffraction, 2 ligands (XNP, U75), 1 pocket (best druggability 0.67). MolNFT v1 #120906 on GenesisL1: 3D structure, binding sites…

PDB
5HF2
Type
protein
Length
157 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Dihydrofolate reductase
EC
1.5.1.3
UniProt
P0A017
Ligands
XNP, U75
Pockets
1 · best druggability 0.67

Structure

x-ray diffraction · 1 distinct chain · 20% helix, 36% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
XDihydrofolate reductase (EC 1.5.1.3)protein15720% helix, 36% strandP0A017

Ligands and binding sites

  • XNP · Tricyclic NADPH · ligand · chains X
  • U75 · 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid · ligand · chains X
  • GOL · Glycerol · additive · chains X

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
13420.670.8142XNP, U75

Compared structures

  • 5HF2 · Staphylococcus aureus Dihydrofolate Reductase complexed with cyclized alpha-NADPH anomer… · the same entry in another collection · chain X against X, TM-score 1.00
  • P0A017 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P0A017) · a predicted model of the same protein · chain X against A, TM-score 0.99

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