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Ligand · M05

M05 · 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium

M05, 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium (C18 H21 Cl N5 +1, 342.9 g/mol), in the MolNFT structures on GenesisL1: bound in 5 records (3 PDB entries). Every binding site with its residues within 4.5 Å…

Component
M05
Formula
C18 H21 Cl N5 +1
Class
ligand
Structures
5
PDB entries
3

Binding sites

M05 in 5 structures; the first of them:

  • 2VO6 · Structure of PKA-PKB chimera complexed with 4-(4-Chlorobenzyl)-1-(7H… · M05 A1352 · binds LEU49, GLY50, THR51, GLY52, GLY55, ARG56, VAL57, ALA70 and 14 more
  • 2VO7 · Structure of PKA complexed with 4-(4-Chlorobenzyl)-1-(7H-pyrrolo(2,3… · M05 A1351 · binds VAL15, PHE18, LEU19, PHE100, LEU152, GLU155, LYS292, TRP302 and 3 more
  • 8W2L · TRPM7 structure in complex with anticancer agent CCT128930 in closed state · M05 A1312 · binds SER921, ASP922, TYR923, PHE924, ASP978, ALA981, VAL982, MET991 and 5 more
  • 2VO6 · Structure of PKA-pkb chimera complexed with 4-(4… · M05 A1352 · binds LEU49, GLY50, THR51, GLY52, GLY55, ARG56, VAL57, ALA70 and 14 more
  • 2VO7 · Structure of PKA complexed with 4-(4-chlorobenzyl)-1-(7H… · M05 A1351 · binds VAL15, PHE18, LEU19, PHE100, LEU152, GLU155, LYS292, TRP302 and 3 more

Residues it binds most

VAL 10, PHE 10, GLU 6, ASP 8, LEU 6, ALA 8, MET 8, THR 4, TYR 10, GLY 4 (residue and the binding sites it lines).

Found with

  • CL · Chloride ion
  • CLR · Cholesterol
  • DU0 · 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R}, 9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4, 8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol
  • POV · (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
  • CA · Calcium ion

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