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Ligand · P6U

P6U · (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl) cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

P6U, (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl) cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine (C16 H18 F5 N3 S, 379.4 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (2 PDB entries).…

Component
P6U
Formula
C16 H18 F5 N3 S
Class
ligand
Structures
3
PDB entries
2

Binding sites

P6U in 3 structures; the first of them:

  • 5T1U · Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide… · P6U A401 · binds GLY11, GLN12, GLY13, LEU30, ASP32, GLY34, SER35, TYR71 and 9 more
  • 5T1U · Aminomethyl-derived beta secretase (BACE1) inhibitors: engaging GLY230 without an anilide… · P6U A401 · binds GLY11, GLN12, GLY13, LEU30, ASP32, GLY34, TYR71, PHE108 and 8 more
  • 5TFT · Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex · P6U A604 · binds LEU110, PHE120, LEU121, ALA209, LEU213, GLU216, GLN244, PHE247 and 6 more

Residues it binds most

LEU 6, ALA 4, PHE 6, GLY 4, ASP 6, SER 6, GLN 6, GLU 4, ILE 2, THR 2 (residue and the binding sites it lines).

Found with

  • IOD · Iodide ion
  • EDO · 1,2-ethanediol
  • HEM · Protoporphyrin IX containing Fe
  • ZN · Zinc ion

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