GL1X · GenesisL1 explorer

Ligand · 6IC

6IC · 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol

6IC, 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol (C33 H31 F3 N6 O2, 600.6 g/mol), in the MolNFT…

Component
6IC
Formula
C33 H31 F3 N6 O2
Class
ligand
Structures
5
PDB entries
3

Binding sites

6IC in 5 structures; the first of them:

  • 7RPZ · KRAS G12D in complex with MRTX-1133 · 6IC A202 · binds VAL9, GLY10, ASP12, ALA59, GLY60, GLU62, GLU63, TYR64 and 10 more
  • 7T47 · KRAS G12D (GppCp) with MRTX-1133 · 6IC A201 · binds VAL9, GLY10, ALA11, ASP12, ALA59, GLY60, GLN61, GLU62 and 14 more
  • 7XKJ · Kras-G12D-GDP-MRTX1133 by FIB-MicroED · 6IC A202 · binds VAL9, GLY10, ASP12, LYS16, ALA59, GLY60, GLN61, GLU62 and 13 more
  • 7RPZ · KRAS G12D in complex with mrtx-1133 · 6IC A202 · binds VAL9, GLY10, ASP12, ALA59, GLY60, GLU62, GLU63, TYR64 and 10 more
  • 7T47 · KRAS G12D (gppcp) with mrtx-1133 · 6IC A201 · binds VAL9, GLY10, ASP12, ALA59, GLY60, GLN61, GLU62, GLU63 and 12 more

Residues it binds most

ASP 5, ARG 5, GLU 5, GLY 5, TYR 5, VAL 5, GLN 5, ALA 5, HIS 5, ILE 5 (residue and the binding sites it lines).

Found with

  • GDP · Guanosine-5'-diphosphate
  • MG · Magnesium ion
  • GCP · Phosphomethylphosphonic acid guanylate ester
  • ACT · Acetate ion
  • GOL · Glycerol

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