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Structure paper

TitleScreening and X-ray Crystal Structure-based Optimization of Autotaxin (ENPP2) Inhibitors, Using a Newly Developed Fluorescence Probe
Journal, issue, pagesAcs Chem. Biol., Vol. 8, Page 1713-1721, Year 2013
Publish dateMay 9, 2013 (structure data deposition date)
AuthorsKawaguchi, M. / Okabe, T. / Okudaira, S. / Nishimasu, H. / Ishitani, R. / Kojima, H. / Nureki, O. / Aoki, J. / Nagano, T.
External linksAcs Chem. Biol. / PubMed:23688339
MethodsX-ray diffraction
Resolution1.746 - 1.954 Å
Structure data

PDB-3wav:
Crystal Structure of Autotaxin in Complex with Compound 10
Method: X-RAY DIFFRACTION / Resolution: 1.797 Å

PDB-3waw:
Crystal Structure of Autotaxin in Complex with 2BoA
Method: X-RAY DIFFRACTION / Resolution: 1.954 Å

PDB-3wax:
Crystal Structure of Autotaxin in Complex with 3BoA
Method: X-RAY DIFFRACTION / Resolution: 1.899 Å

PDB-3way:
Crystal Structure of Autotaxin in Complex with 4BoA
Method: X-RAY DIFFRACTION / Resolution: 1.746 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-K:
Unknown entry

ChemComp-SCN:
THIOCYANATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-SO4:
SULFATE ION

ChemComp-DWV:
(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one

ChemComp-HOH:
WATER

ChemComp-DWW:
[2-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid

ChemComp-DWX:
[3-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid

ChemComp-DWY:
[4-({4-[(5Z)-5-(3,4-dichlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl}methyl)phenyl]boronic acid

Source
  • mus musculus (house mouse)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR complex / HYDROLASE

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