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Ligand · MEL

MEL · [((1R)-2-{(2S)-2-[({4-[amino(imino)methyl]benzyl}amino)carbonyl]azetidinyl}-1-cyclohexyl-2-oxoethyl)amino]acetic acid

MEL, [((1R)-2-{(2S)-2-[({4-[amino(imino)methyl]benzyl}amino)carbonyl]azetidinyl}-1-cyclohexyl-2-oxoethyl)amino]acetic acid (C22 H31 N5 O4, 429.5 g/mol), in the MolNFT structures on GenesisL1: bound in 5 records (3 PDB entries). Every…

Component
MEL
Formula
C22 H31 N5 O4
Class
ligand
Structures
5
PDB entries
3

Binding sites

MEL in 5 structures; the first of them:

  • 1K1P · Bovine trypsin-inhibitor complex · MEL A999 · binds HIS57, ASN97, THR98, LEU99, GLN175, ASP189, SER190, CYS191 and 12 more
  • 1K22 · Human thrombin-inhibitor complex · MEL H999 · binds HIS57, TYR60A, TRP60D, GLU97A, ASN98, LEU99, ILE174, ASP189 and 13 more
  • 4BAH · Thrombin in complex with inhibitor · MEL B1291 · binds HIS79, TYR83, TRP86, GLU130, ASN131, LEU132, ILE209, ASP229 and 13 more
  • 1K1P · Bovine trypsin-inhibitor complex · MEL A999 · binds HIS57, ASN97, THR98, LEU99, GLN175, ASP189, SER190, CYS191 and 12 more
  • 1K22 · Human thrombin-inhibitor complex · MEL H999 · binds HIS57, TYR60A, TRP60D, GLU97A, ASN98, LEU99, ILE174, ASP189 and 13 more

Residues it binds most

GLY 5, SER 5, CYS 5, GLU 3, TRP 5, VAL 5, ASN 5, ASP 5, HIS 5, LEU 5 (residue and the binding sites it lines).

Found with

  • NA · Sodium ion
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • CA · Calcium ion

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