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Ligand · THA

THA · Tacrine

THA, Tacrine (C13 H14 N2, 198.3 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (2 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and the ligands found with it.

Component
THA
Formula
C13 H14 N2
Class
ligand
Structures
2
PDB entries
2

Binding sites

THA in 2 structures; the first of them:

  • 8T5G · SOS2 co-crystal structure with fragment bound (compound 12) · THA A1106 · binds VAL876, ASN877, TYR882, ASP885, PHE888, GLU889, ARG896, LEU899 and 2 more
  • 7E3I · Structure of human acetylcholinesterase in complex with tacrine · THA A601 · binds ASP74, GLY82, TRP86, GLY121, GLU202, TYR337, TYR341, TRP439 and 2 more

Residues it binds most

GLY 2, TYR 3, TRP 2, ASP 2, GLU 3, HIS 2, VAL 1, ARG 1, ASN 1, LEU 1 (residue and the binding sites it lines).

Found with

  • FUC · alpha-L-fucopyranose
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • SO4 · Sulfate ion
  • DMS · Dimethyl sulfoxide
  • PE8 · 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol

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