Bis[(1S)-1,4-aza­nediyl-1-(9-deaza­adenin-9-yl)-1,4-dide­oxy-5-methyl­sulfanyl-d-ribitol] tetra­kis­(hydro­chloride) monohydrate: structure, DFT energy and ligand docking results of a potent methyl­thio­adenosine phospho­rylase inhibitor found in different mol­ecular conformations

Gainsford, G.J.; Evans, G.B.; Johnston, K.A.; Seth, M.

doi:10.1107/S0108270110037121

Acta Crystallographica Section C
Acta Crystallographica
Section C STRUCTURAL CHEMISTRY

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Figure 5
Overlapped views of GOLD CHEMSCORE docking models (see Comment). Colour key for the electronic version of the paper: black (denoted `I'), ligand A (as in 1K27 with added H atoms); red (denoted `II'), docked result starting with ligand A positions; blue (denoted `III'), starting with molecule 1 (DiMo1).

STRUCTURAL
CHEMISTRY

ISSN: 2053-2296

Volume 66| Part 11| October 2010| Pages o527-o530

doi:10.1107/S0108270110037121

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