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Table 5 The hydrogen-Ï€ interaction energies between His and aromatic amino acids in gas phase

From: The multiple roles of histidine in protein interactions

 

B3LYP/6-31+G(d,p)

CCSD/6-31+G(d,p)

aHis

Energy b

Length c

Energy b

Length c

Imid-Phe

−2.735

2.594

−5.663

2.594

Imid-Tyr

−2.599

2.578

−5.637

2.578

Imid-Trp

−3.679

2.548

−7.907

2.548

  1. a Histidine (His) is simplified as the aromatic motif imidazole (Imid).
  2. b Energies are in kcal/mol, calculated by using CCSD/6-31+G(d,p) method.
  3. c The distance between two π-planes, in angstrom (Ǻ ).