GL1X · GenesisL1 explorer

Ligand · 1LT

1LT · (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide

1LT, (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide (C19 H22 F3 N5 O2 S, 441.5 g/mol), in the MolNFT structures on GenesisL1: bound in 10 records (8 PDB entries).…

Component
1LT
Formula
C19 H22 F3 N5 O2 S
Class
ligand
Structures
10
PDB entries
8

Binding sites

1LT in 10 structures; the first of them:

  • 4JPS · Co-crystal Structures of the Lipid Kinase PI3K alpha with Pan and Isoform Selective… · 1LT A1102 · binds MET772, PRO778, TRP780, ILE800, LYS802, TYR836, ILE848, GLU849 and 11 more
  • 7MYO · Cryo-EM structure of p110alpha in complex with p85alpha inhibited by BYL-719 · 1LT A1101 · binds MET772, SER774, ALA775, PRO778, TRP780, ILE800, LYS802, TYR836 and 13 more
  • 7PG6 · Crystal Structure of PI3Kalpha in complex with the inhibitor NVP-BYL719 · 1LT A1101 · binds MET772, SER774, PRO778, TRP780, ILE800, LYS802, TYR836, ILE848 and 10 more
  • 8GUA · Cryo-EM structure of cancer-specific PI3Kalpha mutant E542K in complex with BYL-719 · 1LT A1101 · binds ARG770, SER774, LYS776, PRO778, TRP780, ILE800, LYS802, TYR836 and 11 more
  • 8GUB · Cryo-EM structure of cancer-specific PI3Kalpha mutant H1047R in complex with BYL-719 · 1LT A1101 · binds MET772, SER774, PRO778, TRP780, ILE800, LYS802, TYR836, ILE848 and 11 more
  • 8GUD · Cryo-EM structure of cancer-specific PI3Kalpha mutant E545K in complex with BYL-719 · 1LT A1101 · binds ARG770, SER774, PRO778, TRP780, ILE800, LYS802, TYR836, ILE848 and 10 more
  • 8V8U · PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound… · 1LT A1100 · binds MET772, SER774, PRO778, TRP780, ILE800, LYS802, TYR836, ILE848 and 10 more
  • 8V8V · PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound… · 1LT A1202 · binds MET772, PRO778, TRP780, ILE800, LYS802, TYR836, ILE848, GLU849 and 8 more
  • 7MYO · Cryo-EM structure of P110ALPHA in complex with P85ALPHA inhibited by byl-719 · 1LT A1101 · binds SER774, ALA775, PRO778, ILE800, LYS802, TYR836, ILE848, GLU849 and 11 more
  • 7PG6 · Crystal structure of PI3KALPHA in complex with the inhibitor nvp- BYL719 · 1LT A1101 · binds MET772, PRO778, TRP780, ILE800, LYS802, TYR836, ILE848, GLU849 and 7 more

Residues it binds most

ILE 12, VAL 12, MET 12, SER 12, LYS 12, GLU 12, PRO 12, TYR 12, ASP 11, HIS 11 (residue and the binding sites it lines).

Found with

  • NA · Sodium ion
  • YQ2 · 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
  • YQB · (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium
  • SCN · Thiocyanate ion

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