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MolNFT v1 · #188021 · protein

R-27 in complex with S. aureus DHFR and alpha-NADPH - remediated for comparison with tnadph

7T7Q · Dihydrofolate reductase: “R-27 in complex with S. aureus DHFR and alpha-NADPH - remediated for comparison with tnadph”. X-ray diffraction, 2 ligands (NDW, 06U), 1 pocket (best druggability 0.67). MolNFT v1 #188021 on GenesisL1: 3D…

PDB
7T7Q
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
NDW, 06U
Pockets
1 · best druggability 0.67

Structure

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

ChainMoleculeTypeResiduesSecondary structureUniProt
XDihydrofolate reductase (EC 1.5.1.3)protein15722% helix, 35% strandP0A017

Ligands and binding sites

  • NDW · alpha-NADPH · ligand · chains X
  • 06U · 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl) phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine · ligand · chains X
  • ACT · Acetate ion · 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
13750.670.8042NDW, 06U

Compared structures

  • 7T7Q · R-27 In Complex with S. aureus DHFR and alpha-NADPH - Remediated for comparison with… · 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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