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-Structure paper
Title | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers. |
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Journal, issue, pages | Proc. Natl. Acad. Sci. USA, Year 2020 |
Publish date | Oct 4, 2016 (structure data deposition date) |
Authors | Mokrushina, Y.A. / Golovin, A.V. / Smirnov, I.V. / Chatziefthimiou, S.D. / Stepanova, A.V. / Bobik, T.V. / Zalevsky, A.O. / Zlobin, A.S. / Konovalov, K.A. / Terekhov, S.S. ...Mokrushina, Y.A. / Golovin, A.V. / Smirnov, I.V. / Chatziefthimiou, S.D. / Stepanova, A.V. / Bobik, T.V. / Zalevsky, A.O. / Zlobin, A.S. / Konovalov, K.A. / Terekhov, S.S. / Stepanov, A.V. / Pipiya, S.O. / Shamborant, O.G. / Round, E. / Belogurov Jr., A.A. / Bourenkov, G. / Makarov, A.A. / Wilmanns, M. / Xie, J. / Blackburn, G.M. / Gabibov, A.G. / Lerner, R.A. |
External links | Proc. Natl. Acad. Sci. USA / PubMed:32859757 |
Methods | X-ray diffraction |
Resolution | 1.4 - 2.2 Å |
Structure data | PDB-5tjd: PDB-6y1k: PDB-6y1l: PDB-6y1m: PDB-6y1n: PDB-6y49: |
Chemicals | ChemComp-HOH: ChemComp-DEP: ChemComp-MG: ChemComp-XOP: |
Source |
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Keywords | IMMUNE SYSTEM / Antibody / rational design / QM/MM computation; designed biocatalysts; bioscavengers; phosphoryl transfer; organophosphorus agents / QM/MM computation; designed biocatalysts; bioscavengers; phosphoryl transfer; organophosphorus agents; stereospecificity |