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TitleThe importance of CH/pi hydrogen bonds in rational drug design: An ab initio fragment molecular orbital study to leukocyte-specific protein tyrosine (LCK) kinase
Journal, issue, pagesBioorg. Med. Chem., Vol. 16, Page 10311-10318, Year 2008
Publish dateApr 10, 2008 (structure data deposition date)
AuthorsOzawa, T. / Tsuji, E. / Ozawa, M. / Handa, C. / Mukaiyama, H. / Nishimura, T. / Kobayashi, S. / Okazaki, K.
External linksBioorg. Med. Chem. / PubMed:18977146
MethodsX-ray diffraction
Resolution2.1 - 2.7 Å
Structure data

PDB-2zm1:
Crystal structure of imidazo pyrazin 1 bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-2zm4:
Crystal structure of imidazo quinoxaline 1 bound to the kinase domain of human LCK, activated form (auto-phosphorylated on TYR394)
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-2zyb:
Crystal structure of phenylimidazo pyrazin 2 bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)
Method: X-RAY DIFFRACTION / Resolution: 2.55 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-KSF:
N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine

ChemComp-HOH:
WATER

ChemComp-KSM:
N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine

ChemComp-KSL:
N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Tyrosine-protein kinase / ATP-binding / Phosphorylation / Signal transduction / Alternative splicing / Chromosomal rearrangement / Cytoplasm / Disease mutation / Host-virus interaction / Lipoprotein / Membrane / Myristate / Nucleotide-binding / Palmitate / Phosphoprotein / Proto-oncogene / SH2 domain / SH3 domain / Kinase / Cell membrane / Polymorphism

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