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Ligand · THK

THK · 4-(4-chloro-phenyl)-1-{3-[2-(4-fluoro-phenyl)-[1,3]dithiolan-2-yl]-propyl}-piperidin-4-ol

THK, 4-(4-chloro-phenyl)-1-{3-[2-(4-fluoro-phenyl)-[1,3]dithiolan-2-yl]-propyl}-piperidin-4-ol (C23 H27 Cl F N O S2, 452.1 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries). Every binding site with its…

Component
THK
Formula
C23 H27 Cl F N O S2
Class
ligand
Structures
4
PDB entries
2

Binding sites

THK in 4 structures; the first of them:

  • 1AID · Structure of a non-peptide inhibitor complexed with HIV-1 protease: developing a cycle of… · THK B201 · binds ALA28, ASP30, VAL32, ILE47, GLY48, ILE50, ILE54, PRO79 and 13 more
  • 2AID · Structure of a non-peptide inhibitor complexed with HIV-1 protease: developing a cycle of… · THK A201 · binds LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, GLY48, PRO81 and 13 more
  • 1AID · Structure of a non-peptide inhibitor complexed with HIV-1 protease: developing a cycle of… · THK B201 · binds ALA28, ASP30, VAL32, ILE47, GLY48, ILE50, ILE54, PRO79 and 13 more
  • 2AID · Structure of a non-peptide inhibitor complexed with HIV-1 protease: developing a cycle of… · THK A201 · binds LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, GLY48, PRO81 and 13 more

Residues it binds most

ILE 6, GLY 6, ASP 6, PRO 6, VAL 6, ALA 6, LEU 4, ARG 4, THR 2 (residue and the binding sites it lines).

Found with

  • CL · Chloride ion

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