GL1X · GenesisL1 explorer

Ligand · U4U

U4U · 1-[(5s,9p,12ar)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12A-tetrahydro-6H-pyrazino[2,1-C][1, 4]benzoxazepin-2(1H)-yl]propan-1-one

U4U, 1-[(5s,9p,12ar)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12A-tetrahydro-6H-pyrazino[2,1-C][1, 4]benzoxazepin-2(1H)-yl]propan-1-one (C23 H22 Cl F N2 O3, 428.9 g/mol), in the MolNFT structures on GenesisL1: bound in 2…

Component
U4U
Formula
C23 H22 Cl F N2 O3
Class
ligand
Structures
2
PDB entries
1

Binding sites

U4U in 2 structures; the first of them:

  • 8DNJ · Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1… · U4U A303 · binds VAL9, GLY10, CYS12, LYS16, PRO34, THR58, ALA59, GLY60 and 9 more
  • 8DNJ · Crystal structure of human KRAS G12C covalently bound with astrazeneca WO2020/178282A1… · U4U A303 · binds VAL9, GLY10, CYS12, LYS16, PRO34, THR58, ALA59, GLY60 and 9 more

Residues it binds most

GLY 6, TYR 6, VAL 6, GLN 6, ALA 6, ARG 6, CYS 6, GLU 6, HIS 6, ILE 6 (residue and the binding sites it lines).

Found with

  • GDP · Guanosine-5'-diphosphate
  • MG · Magnesium ion

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