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Ligand · 3E4

3E4 · N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide

3E4, N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide (C32 H31 Cl N6 O3 S, 615.1 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB…

Component
3E4
Formula
C32 H31 Cl N6 O3 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

3E4 in 2 structures; the first of them:

  • 4U6R · Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide… · 3E4 A1001 · binds LEU577, GLY578, HIS579, VAL586, ALA597, VAL598, LYS599, GLU612 and 18 more
  • 4U6R · Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide… · 3E4 A1001 · binds LEU577, GLY578, HIS579, VAL586, ALA597, VAL598, LYS599, GLU612 and 18 more

Residues it binds most

LEU 2, ALA 2, GLU 2, ILE 2, VAL 2, GLY 2, ASP 2, CYS 2, HIS 2, LYS 2 (residue and the binding sites it lines).

Found with

  • SO4 · Sulfate ion
  • EDO · 1,2-ethanediol
  • EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid

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