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Ligand · SMK

SMK · (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide

SMK, (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide (C29 H39 N5 O3, 505.6 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB…

Component
SMK
Formula
C29 H39 N5 O3
Class
ligand
Structures
4
PDB entries
2

Binding sites

SMK in 4 structures; the first of them:

  • 3EYL · Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound · SMK A600 · binds LEU292, LYS297, VAL298, GLY306, LEU307, THR308, ASP309, TRP310 and 5 more
  • 3MUP · cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac037 · SMK A600 · binds ARG294, ASP297, VAL298, LYS299, GLY306, LEU307, ARG308, CYS309 and 9 more
  • 3EYL · Crystal structure of xiap BIR3 domain in complex with a smac-mimetic compound · SMK A600 · binds LEU292, LYS297, VAL298, GLY306, LEU307, THR308, ASP309, TRP310 and 5 more
  • 3MUP · CIAP1-BIR3 domain in complex with the smac-mimetic compound SMAC037 · SMK A600 · binds ARG294, ASP297, VAL298, LYS299, GLY306, LEU307, ARG308, CYS309 and 9 more

Residues it binds most

LEU 12, LYS 12, TRP 12, ASP 12, GLU 12, GLY 12, ARG 8, VAL 12, CYS 8, GLN 4 (residue and the binding sites it lines).

Found with

  • ZN · Zinc ion

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