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Ligand · R6W

R6W · (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2, 3-dihydroisoindol-1-one

R6W, (3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2, 3-dihydroisoindol-1-one (C40 H40 N6 O4, 668.8 g/mol), in the MolNFT…

Component
R6W
Formula
C40 H40 N6 O4
Class
ligand
Structures
6
PDB entries
4

Binding sites

R6W in 6 structures; the first of them:

  • 7ACA · Crystal structure of an active KRAS G12D (gppcp) dimer in complex with bi-5747 · R6W A203 · binds MET1, THR2, GLU3, LYS5, LEU6, VAL7, GLU37, SER39 and 27 more
  • 7ACF · Crystal structure of crystal form 2 of an active KRAS G12D (gppcp) dimer in complex with… · R6W A203 · binds MET1, GLU3, LYS5, LEU6, VAL7, GLU37, SER39, ARG41 and 24 more
  • 7ACA · Crystal structure of an active KRAS G12D (gppcp) dimer in complex with bi-5747 · R6W A203 · binds MET1, GLU3, LYS5, LEU6, VAL7, GLU37, SER39, ARG41 and 22 more
  • 7ACF · Crystal structure of crystal form 2 of an active KRAS G12D (gppcp) dimer in complex with… · R6W A203 · binds MET1, GLU3, LYS5, LEU6, VAL7, GLU37, SER39, ARG41 and 23 more
  • 7ACH · Crystal structure of active KRAS G12D (gppcp) in complex with the soaked dimeric… · R6W A201 · binds LYS5, LEU6, VAL7, GLU37, SER39, ASP54, LEU56, GLN70 and 14 more
  • 7ACQ · Crystal structure of inactive KRAS G12D (GDP) in complex with the soaked dimeric… · R6W B201 · binds MET1, THR2, GLU3, LYS5, LEU6, VAL7, SER39, ARG41 and 21 more

Residues it binds most

LEU 11, GLU 11, MET 10, THR 11, ASP 11, GLN 11, LYS 11, SER 11, TYR 11, VAL 11 (residue and the binding sites it lines).

Found with

  • MG · Magnesium ion
  • GCP · Phosphomethylphosphonic acid guanylate ester
  • EDO · 1,2-ethanediol
  • GDP · Guanosine-5'-diphosphate

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