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Ligand · 42P

42P · (1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol

42P, (1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol (C21 H26 Cl N5 O4 S, 480.0 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records…

Component
42P
Formula
C21 H26 Cl N5 O4 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

42P in 2 structures; the first of them:

  • 4XS2 · Irak4-inhibitor co-structure · 42P A501 · binds MET192, GLY193, GLU194, GLY195, VAL200, ALA211, LYS213, GLU233 and 15 more
  • 4XS2 · IRAK4-inhibitor co-structure · 42P A501 · binds MET192, GLY193, GLU194, GLY195, VAL200, ALA211, LYS213, GLU233 and 15 more

Residues it binds most

VAL 8, GLY 8, ALA 8, ASP 8, MET 8, SER 8, TYR 8, ASN 8, GLU 8, LEU 8 (residue and the binding sites it lines).

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