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Ligand · P1E

P1E · 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide

P1E, 4-{[4-{[(1R,2R)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide (C19 H25 F3 N6 O2 S, 458.5 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries).…

Component
P1E
Formula
C19 H25 F3 N6 O2 S
Class
ligand
Structures
4
PDB entries
2

Binding sites

P1E in 4 structures; the first of them:

  • 3H3C · Crystal structure of PYK2 in complex with Sulfoximine-substituted… · P1E A999 · binds LEU431, GLY432, GLU433, GLY434, VAL439, ALA455, LYS457, VAL487 and 12 more
  • 6YVY · FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH… · P1E A701 · binds ARG426, ILE428, GLY429, GLU430, VAL436, ALA452, LYS454, VAL484 and 10 more
  • 3H3C · Crystal structure of PYK2 in complex with sulfoximine- substituted… · P1E A999 · binds LEU431, GLY432, GLU433, GLY434, VAL439, ALA455, LYS457, VAL487 and 12 more
  • 6YVY · Focal adhesion kinase catalytic domain in complex with 4-{[4-{[(1R… · P1E A701 · binds ARG426, ILE428, GLY429, GLU430, VAL436, ALA452, LYS454, VAL484 and 10 more

Residues it binds most

LEU 10, GLU 10, GLY 10, VAL 10, ARG 10, ALA 10, LYS 10, MET 10, CYS 8, ILE 8 (residue and the binding sites it lines).

Found with

  • SO4 · Sulfate ion

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