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Table 2 Cation-Ï€ interaction energies between amino acid His and cations in gas phase

From: The multiple roles of histidine in protein interactions

His (Aromatic motif)

Downside

Upside

 

Energy a

Length b

Energy a

Length b

Na+

−16.457

2.461

−10.478

2.420

K+

−10.066

2.957

−2.358

2.925

Ca++

−54.331

2.493

−45.771

2.483

Zn2+

−147.406

2.137

−144.355

2.820

Lys(CH3NH3+)

−8.193

3.107 c

−0.198

3.069 c

Arg(CHN2NH2+)

−9.268

3.911 c

−2.918

3.883 c

His+

Downside

 

Upside

 

(Organic cation)

Energy a

Length d

Energy a

Length d

Phe

−7.809

3.269

−3.613

4.809

Tyr

−7.887

3.256

−3.655

4.799

Trp

−13.642

3.166

−12.057

3.276

  1. a Energies are in kcal/mol, calculated using B3LYP/6-31+G(d,p) method.
  2. b Angstrom (Ã…).
  3. c Distance from N of CH3NH3+ (or CHNH2NH2+) to the center of imidazole ring.
  4. d Distance from N of imidazole to the aromatic center of amino acids (Phe, Tyr, and Trp).
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BMC Chemistry

ISSN: 2661-801X

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