GL1X · GenesisL1 explorer

Ligand · 786

786 · (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide

786, (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide (C24 H30 N6 O6 S2, 562.7 g/mol), in the MolNFT structures on GenesisL1…

Component
786
Formula
C24 H30 N6 O6 S2
Class
ligand
Structures
2
PDB entries
1

Binding sites

786 in 2 structures; the first of them:

  • 3O64 · Crystal structure of catalytic domain of TACE with… · 786 B501 · binds VAL314, LYS315, THR347, LEU348, GLY349, LEU350, SER355, LEU401 and 15 more
  • 3O64 · Crystal structure of catalytic domain of tace with 2-(2-aminothiazol… · 786 B2 · binds VAL314, LYS315, THR347, LEU348, GLY349, LEU350, SER355, LEU401 and 15 more

Residues it binds most

VAL 2, HIS 2, LEU 2, GLY 2, LYS 2, TYR 2, ALA 2, ASN 2, GLU 2, ILE 2 (residue and the binding sites it lines).

Found with

  • INN · N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide
  • CA · Calcium ion
  • ZN · Zinc ion
  • IPA · Isopropyl alcohol

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