Using Pseudotorsions to Predict the Consensus Rotamers

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Using Pseudotorsions to Predict the Consensus
Rotamers

• Kevin Keating
• Yale University

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What are Pseudotorsions?
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What are Pseudotorsions?
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Why are they useful? C3
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Why are they useful? C2
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Clustering
C3 endo
C2 endo
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Clustering
C3 endo
C2 endo
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Clustering
C3 endo
C2 endo
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Clustering
C3 endo
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Comparing with RMSD
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Comparing with RMSD
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Structure Building
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Structure Building
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Problem 1 Nucleotide vs. Suite
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Problem 1 Nucleotide vs. Suite
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Problem 2 Locating C4
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Problem 2 Locating C4
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From Pseudotorsions to Rotamers
C2-C3 puckers Using C4
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From Pseudotorsions to Rotamers
C2-C3 puckers Using C1
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From Pseudotorsions to Rotamers
C3-C3 puckers Using C4
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From Pseudotorsions to Rotamers
C3-C3 puckers Using C1
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How to Determine Pucker
C3 endo
C2 endo
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How to Determine Pucker
(Developed by Richardson lab)
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How to Determine Pucker
(Developed by Richardson lab)
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How to Determine Pucker
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How to Determine Pucker
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Putting It (Almost) All Together
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Putting It (Almost) All Together
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Distances
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Distances
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Distances
C3-C2 puckers only
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Putting It All Together
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Putting It All Together
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Conclusions

• Is possible to combine pseudotorsions and
  consensus rotamers
• Clear applications towards crystallography
• Other applications