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Ligand · TW5

TW5 · (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide

TW5, (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide (C33 H30 Cl F N6 O2, 597.1 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every…

Component
TW5
Formula
C33 H30 Cl F N6 O2
Class
ligand
Structures
2
PDB entries
1

Binding sites

TW5 in 2 structures; the first of them:

  • 4C28 · Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor… · TW5 A1460 · binds ILE45, PHE48, GLY49, ILE72, TYR103, ILE105, MET106, PHE110 and 15 more
  • 4C28 · Crystal structure of trypanosoma cruzi CYP51 bound to the inhibitor… · TW5 A1460 · binds ILE45, PHE48, GLY49, ILE72, TYR103, ILE105, MET106, PHE110 and 15 more

Residues it binds most

PHE 4, ALA 4, ILE 4, MET 4, TYR 4, VAL 4, CYS 4, GLY 4, LEU 4, PRO 4 (residue and the binding sites it lines).

Found with

  • HEM · Protoporphyrin IX containing Fe
  • CL · Chloride ion
  • EDO · 1,2-ethanediol

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