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Table 2 RMSD of C. antarctica lipase B alcohol pocket after Optimization

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

 

All-atom RMSD [Å]

 

total

alcohol pocket

1LBS/(R)-PEB

0.45

0.41 (92%)

1LBS/(S)-PEB

0.45

0.68 (150%)a

1LBT/(R)-PEB

0.39

0.41 (105%)

1LBT/(S)-PEB

0.41

0.69 (170%)

1TCA/(R)-PEB

0.36

0.40 (110%)

1TCA/(S)-PEB

0.36

0.37 (103%)

1TCB/(R)-PEB

0.36

0.46 (121%)

1TCB/(S)-PEB

0.36

0.43 (118%)

1TCC/(R)-PEB

0.40

0.44 (109%)

1TCC/(S)-PEB

0.39

0.41 (105%)

1LBSW104A/(R)-PEB

0.35

0.52 (149%)

1LBSW104A/(S)-PEB

0.33

0.21 (65%)

1LBTW104A/(R)-PEB

0.33

0.29 (87%)

1LBTW104A/(S)-PEB

0.34

0.28 (83%)

1TCAW104A/(R)-PEB

0.28

0.28 (100%)

1TCAW104A/(S)-PEB

0.31

0.25 (80%)

1TCBW104A/(R)-PEB

0.3

0.33 (109%)

1TCBW104A/(S)-PEB

0.32

0.23 (72%)

1TCCW104A/(R)-PEB

0.31

0.33 (105%)

1TCCW104A/(S)-PEB

0.29

0.24 (84%)

  1. All-atom RMSD of the alcohol pocket of CALB in comparison to the all-atoms RMSD of the whole protein after geometry optimisation. The percentage values in brackets represent the alcohol 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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