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MolNFT v1 · #67036 · protein

Staphylococcus aureus H30N, F98Y dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-DIMETHOXYPHENYL)PROP-1-ynyl)-6- ethylpyrimidine (UCP120B)

3I8A: “Staphylococcus aureus H30N, F98Y dihydrofolate reductase complexed with NADPH and…”. X-ray diffraction, 2 ligands (N22, NDP), 1 pocket (best druggability 0.67). MolNFT v1 #67036 on GenesisL1: 3D structure, binding sites and pockets…

PDB
3I8A
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
N22, NDP
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

  • N22 · 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine · ligand · chains X
  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 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
13330.670.8241N22, NDP

Compared structures

  • 3I8A · Staphylococcus aureus H30N, F98Y Dihydrofolate Reductase complexed with NADPH and… · 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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