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Ligand · 4CC

4CC · N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine

4CC, N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine (C25 H25 N7 O3, 471.5 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (4 PDB entries). Every binding…

Component
4CC
Formula
C25 H25 N7 O3
Class
ligand
Structures
4
PDB entries
4

Binding sites

4CC in 4 structures; the first of them:

  • 4YHI · Reversal Agent for Dabigatran · 4CC A301 · binds THR30, ASP31, TYR33, HIS35, GLU50, ASN52, ARG54, GLY99 and 10 more
  • 4YHM · Reversal Agent for Dabigatran · 4CC H301 · binds THR30, ASP31, TYR32, TYR33, HIS35, GLU50, ASN52, PRO53 and 13 more
  • 4YHO · Reversal Agent for Dabigatran · 4CC H301 · binds THR30, ASP31, TYR32, TYR33, HIS35, GLU50, ASN52, PRO53 and 13 more
  • 8TQS · Complex of human thrombin (S195A) bound to a bivalent inhibitor comprised of DNA Aptamer… · 4CC H303 · binds HIS57, TYR60A, TRP60D, ARG97, GLU97A, ASN98, LEU99, ILE174 and 13 more

Residues it binds most

TYR 5, GLU 5, GLY 5, ASP 5, PHE 4, ALA 5, ARG 5, ASN 5, HIS 5, THR 4 (residue and the binding sites it lines).

Found with

  • MG · Magnesium ion
  • NA · Sodium ion
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • MES · 2-(N-morpholino)-ethanesulfonic acid

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