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Ligand · KDQ

KDQ · (2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl) phenyl]methyl]-1-[2-[(phenylmethyl) sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide

KDQ, (2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl) phenyl]methyl]-1-[2-[(phenylmethyl) sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide (C22 H26 Cl N3 O5 S, 480.0 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB…

Component
KDQ
Formula
C22 H26 Cl N3 O5 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

KDQ in 2 structures; the first of them:

  • 6ROT · Thrombin in complex with MI2105 · KDQ H301 · binds HIS57, TYR60A, TRP60D, GLU97A, ASN98, LEU99, ILE174, ASP189 and 14 more
  • 6ROT · Thrombin in complex with MI2105 · KDQ H301 · binds HIS57, TYR60A, TRP60D, GLU97A, ASN98, LEU99, ILE174, ASP189 and 13 more

Residues it binds most

GLU 2, GLY 2, CYS 2, SER 2, TRP 2, TYR 2, ALA 2, ASN 2, ASP 2, HIS 2 (residue and the binding sites it lines).

Found with

  • NA · Sodium ion
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • PO4 · Phosphate ion
  • DMS · Dimethyl sulfoxide

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