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Ligand · STI

STI · 4-(4-methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide

STI, 4-(4-methyl-piperazin-1-ylmethyl)-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide (C29 H31 N7 O, 493.6 g/mol), in the MolNFT structures on GenesisL1: bound in 14 records (10 PDB entries). Every binding site with…

Component
STI
Formula
C29 H31 N7 O
Class
ligand
Structures
14
PDB entries
10

Binding sites

STI in 14 structures; the first of them:

  • 5MQT · Crystal structure of dCK mutant C3S in complex with imatinib and UDP · STI A302 · binds ILE30, GLU53, VAL55, LEU82, MET85, TYR86, PRO89, GLU90 and 10 more
  • 6HD4 · ABL1 in complex with compound 7 and imatinib (sti-571) · STI A604 · binds TYR272, VAL275, ALA288, VAL289, LYS290, GLU305, VAL308, MET309 and 13 more
  • 6KTN · Human PPARgamma ligand-binding domain R288A mutant in complex with imatinib · STI A501 · binds LEU228, THR229, LYS230, LEU255, GLU259, ILE262, LYS263, LYS265 and 11 more
  • 6NPU · C-abl Kinase domain with the activator(cmpd29)… · STI A601 · binds LEU267, TYR272, VAL275, ALA288, VAL289, LYS290, GLU305, VAL308 and 17 more
  • 5MQT · Crystal structure of dck mutant C3S in complex with imatinib and udp · STI A302 · binds ILE30, VAL55, MET85, TYR86, PRO89, GLU90, PHE96, GLN97 and 5 more
  • 6HD4 · ABL1 in complex with compound 7 and imatinib (sti-571) · STI A604 · binds TYR272, VAL275, ALA288, VAL289, LYS290, GLU305, VAL308, MET309 and 13 more
  • 6HD6 · ABL1 in complex with COMPOUND6 and imatinib (sti-571) · STI A603 · binds LEU267, TYR272, VAL275, ALA288, VAL289, LYS290, GLU305, MET309 and 13 more
  • 6JOL · Crystal structure of pdgfra in complex with imatinib by co- crystallization · STI A1001 · binds LEU599, VAL607, ALA625, VAL626, LYS627, GLU644, MET648, VAL658 and 11 more
  • 6KTN · Human ppargamma ligand-binding domain R288A mutant in complex with imatinib · STI A501 · binds LEU228, THR229, LYS230, LEU255, GLU259, ILE262, LYS263, LYS265 and 11 more
  • 6NPE · C-abl kinase domain with the ACTIVATOR(CMPD6), 2-cyano-N-(4-(3,4… · STI A603 · binds LEU267, TYR272, ALA288, LYS290, GLU305, VAL308, MET309, ILE312 and 11 more
  • 6NPU · C-abl kinase domain with the ACTIVATOR(CMPD29), N-(1-(3,4… · STI A601 · binds LEU267, TYR272, VAL275, ALA288, VAL289, LYS290, GLU305, VAL308 and 14 more
  • 6NPV · C-abl kinase domain with the ACTIVATOR(CMPD51), N-(1-(3,4… · STI A602 · binds LEU267, TYR272, VAL275, ALA288, LYS290, GLU305, VAL308, MET309 and 12 more
  • 6VXH · Structure of ABCG2 bound to imatinib · STI B701 · binds PHE432, THR435, ASN436, PHE439, VAL546, MET549, ASN436, PHE439 and 3 more
  • 7N9G · Crystal structure of the abl 1B kinase domain in complex with dasatinib and imatinib · STI A601 · binds ALA356, LEU359, LEU360, ALA452, GLU481, GLY482, PRO484, VAL487 and 3 more

Residues it binds most

VAL 23, ILE 22, PHE 23, LEU 23, MET 25, ALA 20, GLU 24, TYR 20, LYS 17, THR 18 (residue and the binding sites it lines).

Found with

  • GOL · Glycerol
  • SO4 · Sulfate ion
  • 2PE · Nonaethylene glycol
  • CL · Chloride ion
  • DCM · 2'-deoxycytidine-5'-monophosphate
  • FYW · 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide
  • KWV · ~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide
  • UDP · Uridine-5'-diphosphate
  • MG · Magnesium ion
  • 1N1 · N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
  • CLR · Cholesterol
  • FYH · 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy) phenyl]benzamide

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