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Table 6 RMSD of human butyrylcholine esterase after optimization

From: Modelling substrate specificity and enantioselectivity for lipases and esterases by substrate-imprinted docking

 

All-atom RMSD [Å]

 

total

choline pocket

1P0M/ACh

0.49

0.29 (59%)a

1P0M/BuCh

0.50

0.33 (66%)a

1XLU/ACh

0.50

0.55 (109%)

1XLU/BuCh

0.48

0.54 (113%)

1XLV/ACh

0.52

0.57 (109%)

1XLV/BuCh

0.50

0.57 (113%)

1XLW/ACh

0.48

0.54 (113%)

1XLW/BuCh

0.52

0.56 (107%)

  1. All-atom RMSD of the choline pocket of huBuChE in comparison to the all-atoms RMSD of the whole protein after geometry optimisation. The percentage values in brackets represent the choline pocket RMSD as a percentage of the all-atoms RMSD of the whole protein. aFalse prediction.
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BMC Structural Biology

ISSN: 1472-6807

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