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Ligand · B94

B94 · (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid

B94, (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid (C26 H30 Cl N5 O9, 592.0 g/mol), in the MolNFT…

Component
B94
Formula
C26 H30 Cl N5 O9
Class
ligand
Structures
2
PDB entries
1

Binding sites

B94 in 2 structures; the first of them:

  • 3KJQ · Caspase 8 with covalent inhibitor · B94 A480 · binds ARG258, ASP259, ARG260, ASN261, SER316, HIS317, GLY318, GLN358 and 9 more
  • 3KJQ · Caspase 8 with covalent inhibitor · B94 A480 · binds ARG258, ASP259, ARG260, ASN261, SER316, HIS317, GLY318, GLN358 and 9 more

Residues it binds most

THR 4, ARG 2, SER 4, TYR 4, GLU 2, PHE 2, ALA 2, ASN 2, ASP 2, CYS 2 (residue and the binding sites it lines).

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