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Ligand · 2XO

2XO · 1H-benzimidazol-2-ylmethanethiol

2XO, 1H-benzimidazol-2-ylmethanethiol (C8 H8 N2 S, 164.2 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (3 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and the ligands found…

Component
2XO
Formula
C8 H8 N2 S
Class
ligand
Structures
4
PDB entries
3

Binding sites

2XO in 4 structures; the first of them:

  • 4PZZ · Second-site screening of K-Ras in the presence of covalently attached first-site ligands · 2XO A203 · binds LYS5, LEU6, VAL7, CYS39, ASP54, LEU56, TYR71, THR74 and 1 more
  • 7U8H · Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based… · 2XO A201 · binds LYS5, LEU6, VAL7, CYS39, ASP54, ILE55, LEU56, TYR71 and 4 more
  • 8AFD · CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a · 2XO A202 · binds LYS5, LEU6, VAL7, CYS39, ASP54, ILE55, LEU56, TYR71 and 4 more
  • 4PZZ · Second-site screening of K-RAS in the presence of covalently attached first-site ligands · 2XO A203 · binds LYS5, LEU6, VAL7, CYS39, ASP54, LEU56, TYR71, THR74 and 1 more

Residues it binds most

LEU 10, LYS 10, ASP 10, CYS 10, GLY 10, THR 10, TYR 10, VAL 10, ILE 8, GLU 4 (residue and the binding sites it lines).

Found with

  • GDP · Guanosine-5'-diphosphate
  • MG · Magnesium ion
  • LX6 · 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
  • LXU · (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

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