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Structure paper

TitleTargeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 695-710, Year 2018
Publish dateApr 22, 2017 (structure data deposition date)
AuthorsMazur, M. / Olczak, J. / Olejniczak, S. / Koralewski, R. / Czestkowski, W. / Jedrzejczak, A. / Golab, J. / Dzwonek, K. / Dymek, B. / Sklepkiewicz, P.L. ...Mazur, M. / Olczak, J. / Olejniczak, S. / Koralewski, R. / Czestkowski, W. / Jedrzejczak, A. / Golab, J. / Dzwonek, K. / Dymek, B. / Sklepkiewicz, P.L. / Zagozdzon, A. / Noonan, T. / Mahboubi, K. / Conway, B. / Sheeler, R. / Beckett, P. / Hungerford, W.M. / Podjarny, A. / Mitschler, A. / Cousido-Siah, A. / Fadel, F. / Golebiowski, A.
External linksJ. Med. Chem. / PubMed:29283260
MethodsX-ray diffraction
Resolution1.267 - 1.447 Å
Structure data

PDB-5nr8:
Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7a
Method: X-RAY DIFFRACTION / Resolution: 1.349 Å

PDB-5nra:
Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7g
Method: X-RAY DIFFRACTION / Resolution: 1.267 Å

PDB-5nrf:
Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7i
Method: X-RAY DIFFRACTION / Resolution: 1.447 Å

Chemicals

ChemComp-95N:
1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-95K:
1-(5-azanyl-4~{H}-1,2,4-triazol-3-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methylpropyl)piperidin-4-amine

ChemComp-95Q:
1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine

Source
  • homo sapiens (human)
KeywordsHYDROLASE / chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7a / chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7g / chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7i

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