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Ligand · 4D9

4D9 · 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine

4D9, 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine (C19 H15 N3 O3 S, 365.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its residues within 4.5 Å, the…

Component
4D9
Formula
C19 H15 N3 O3 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

4D9 in 2 structures; the first of them:

  • 3KAF · Structure-guided design of alpha-amino acid-derived Pin1 inhibitors · 4D9 A164 · binds HIS59, LEU61, LYS63, ARG69, CYS113, SER114, SER115, LEU122 and 6 more
  • 3KAF · Structure-guided design of alpha-amino acid-derived PIN1 inhibitors · 4D9 A164 · binds HIS59, LEU61, LYS63, ARG69, CYS113, SER114, SER115, LEU122 and 6 more

Residues it binds most

SER 2, HIS 2, LEU 2, ALA 2, ARG 2, CYS 2, LYS 2, MET 2, PHE 2, THR 2 (residue and the binding sites it lines).

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