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Anion–π contacts are common in the PDB
A PDB-wide search finds anion–π interactions in most protein structures, with Asp/Glu carboxylates packing on aromatics and frequent cation–π partners opposite.
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How widespread are anion–π contacts in the PDB?
61.3% of 62 033 processed structures contain them.
Source: A thorough anion-π interaction study in biomolecules: on the importance of cooperativity effects · DOI · quote verified
Which residues supply most anions?
Asp and Glu, in the vast majority of anion–π interactions.
Source: A thorough anion-π interaction study in biomolecules: on the importance of cooperativity effects · DOI · quote verified
How do those carboxylates orient?
A preferred close-to-parallel orientation relative to the aromatic system.
Source: A thorough anion-π interaction study in biomolecules: on the importance of cooperativity effects · DOI · quote verified
Which protein aromatic is most common overall?
His; at interfaces Tyr outranks His at the expense of Trp.
Source: A thorough anion-π interaction study in biomolecules: on the importance of cooperativity effects · DOI · quote verified
How do DNA and RNA differ for Glu vs Asp?
DNA shows no Glu/Asp selectivity; Glu is more present in RNA.
Source: A thorough anion-π interaction study in biomolecules: on the importance of cooperativity effects · DOI · quote verified
Which bases do Asp/Glu prefer in DNA?
Asp with cytosine and thymine; Glu with thymine.
Source: A thorough anion-π interaction study in biomolecules: on the importance of cooperativity effects · DOI · quote verified
What ternary contacts suggest cooperativity?
Cation–π, π-stacking, and T-shaped interactions on the opposite face of the same ring.
Source: A thorough anion-π interaction study in biomolecules: on the importance of cooperativity effects · DOI · quote verified
Why might cooperativity matter here?
Anion–π contacts can be weakly attractive, so a second interaction can matter a lot.
Source: A thorough anion-π interaction study in biomolecules: on the importance of cooperativity effects · DOI · quote verified
What did the large-scale analysis newly report?
Selectivities among anions, cations, and π-systems not yet reported in a biological context.
Source: A thorough anion-π interaction study in biomolecules: on the importance of cooperativity effects · DOI · quote verified
Do anion–π distances trend the same in DNA and RNA?
No: they are shorter for Glu than Asp in DNA, and the opposite in RNA.
Source: A thorough anion-π interaction study in biomolecules: on the importance of cooperativity effects · DOI · quote verified
How were binary hits expanded to ternary complexes?
By querying nearby cations or aromatics to gather anion–π–cation and anion–π–π sets.
Source: A thorough anion-π interaction study in biomolecules: on the importance of cooperativity effects · DOI · quote verified