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TitleThe impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex.
Journal, issue, pagesProtein Sci., Vol. 25, Page 1096-1114, Year 2016
Publish dateSep 7, 2015 (structure data deposition date)
AuthorsDym, O. / Song, W. / Felder, C. / Roth, E. / Shnyrov, V. / Ashani, Y. / Xu, Y. / Joosten, R.P. / Weiner, L. / Sussman, J.L. / Silman, I.
External linksProtein Sci. / PubMed:26990888
MethodsX-ray diffraction
Resolution2.43 - 2.7 Å
Structure data

PDB-5dlp:
Acetylcholinesterase Methylene Blue no PEG
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-5e2i:
Acetylcholinesterase Methylene Blue no PEG
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

PDB-5e4j:
Acetylcholinesterase Methylene Blue no PEG
Method: X-RAY DIFFRACTION / Resolution: 2.54 Å

PDB-5e4t:
Acetylcholinesterase Methylene Blue with PEG
Method: X-RAY DIFFRACTION / Resolution: 2.43 Å

Chemicals

ChemComp-MBT:
3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM / medication*YM

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-DME:
DECAMETHONIUM ION

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • torpedo californica (Pacific electric ray)
KeywordsHYDROLASE / Inhibitor

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