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Ligand · 88C

88C · 1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl) phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea

88C, 1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl) phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea (C27 H28 Cl N7 O3 S, 566.1 g/mol), in the MolNFT structures on GenesisL1: bound in 8 records (4 PDB entries). Every binding…

Component
88C
Formula
C27 H28 Cl N7 O3 S
Class
ligand
Structures
8
PDB entries
4

Binding sites

88C in 8 structures; the first of them:

  • 7PW4 · Human SMG1-8-9 kinase complex bound to a SMG1 inhibitor · 88C A3702 · binds LYS2155, ASP2159, LEU2160, ASP2163, TYR2193, ILE2205, GLN2206, TRP2207 and 8 more
  • 7PW5 · Human SMG1-8-9 kinase complex with AlphaFold predicted SMG8 C-terminus, bound to a SMG1… · 88C A3702 · binds LYS2155, ASP2159, LEU2160, ASP2163, TYR2193, ILE2205, GLN2206, TRP2207 and 8 more
  • 7PW6 · Human SMG1-8-9 kinase complex bound to a SMG1 inhibitor - SMG1 body · 88C A3702 · binds LYS2155, GLU2158, ASP2159, LEU2160, ASP2163, TYR2193, ILE2205, GLN2206 and 10 more
  • 7PW7 · Human SMG1-9 kinase complex bound to a SMG1 inhibitor · 88C A3702 · binds LYS2155, ASP2159, LEU2160, ASP2163, TYR2193, ILE2205, GLN2206, TRP2207 and 7 more
  • 7PW4 · Human SMG1-8-9 kinase complex bound to a SMG1 inhibitor · 88C A3702 · binds LYS2155, ASP2159, LEU2160, ASP2163, TYR2193, ILE2205, GLN2206, TRP2207 and 8 more
  • 7PW5 · Human SMG1-8-9 kinase complex with AlphaFold predicted SMG8 C- terminus, bound to a SMG1… · 88C A3702 · binds LYS2155, ASP2159, LEU2160, ASP2163, TYR2193, ILE2205, GLN2206, TRP2207 and 8 more
  • 7PW6 · Human SMG1-8-9 kinase complex bound to a SMG1 inhibitor - SMG1 body · 88C A3702 · binds LYS2155, ASP2159, LEU2160, ASP2163, TYR2193, GLN2206, TRP2207, VAL2208 and 7 more
  • 7PW7 · Human SMG1-9 kinase complex bound to a SMG1 inhibitor · 88C A3702 · binds LYS2155, ASP2159, LEU2160, ASP2163, TYR2193, ILE2205, GLN2206, TRP2207 and 7 more

Residues it binds most

ASP 8, LEU 8, ILE 8, TYR 8, ASN 8, GLN 8, LYS 8, PRO 8, TRP 8, VAL 8 (residue and the binding sites it lines).

Found with

  • IHP · Inositol hexakisphosphate
  • ATP · Adenosine-5'-triphosphate
  • MG · Magnesium ion

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