Ligand · A4E

A4E · 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R}, 5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone

A4E, 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R}, 5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone (C30 H43 F N5 O3 +1, 540.7 g/mol), in…

Component: A4E
Formula: C30 H43 F N5 O3 +1
Class: ligand
Structures: 2
PDB entries: 1

Binding sites

A4E in 2 structures; the first of them:

5OQW · XIAP in complex with small molecule · A4E A403 · binds LEU292, LYS297, VAL298, LYS299, GLY306, LEU307, THR308, ASP309 and 7 more
5OQW · Xiap in complex with small molecule · A4E A403 · binds LEU292, LYS297, VAL298, LYS299, GLY306, LEU307, THR308, ASP309 and 5 more

Residues it binds most

LEU 4, LYS 4, TRP 4, ASP 4, GLN 4, GLU 4, GLY 4, THR 4, TYR 4, VAL 4 (residue and the binding sites it lines).

Found with

NA · Sodium ion
ZN · Zinc ion

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