Theoretical study on the polar hydrogen-π (Hp-π) interactions between protein side chains

BMC Chemistry

Table 3 The interaction energies and bond lengths of four amino acid Hp-π interaction pairs (Ser–Phe, Lys–Phe, Tyr–Phe, and His–Phe)

	(Ser–Phe)	(Lys–Phe)	(Tyr–Phe)	(His–Phe)
	CH₃OH-C₆H₆	CH₃NH₂-C₆H₆	C₆H₅OH-C₆H₆	Imid-C₆H₆
Position	Center	Center	Center	Center
^a Energy	-19.7648	-8.7661	-21.7831	-25.771
^b Bond length	2.410	^c3.550, 3.093	2.425	2.315

^a Interaction energies are in kJ/mol, calculated using CCSD/6-311 + G(d,p) plus ghost atom H-Bq.
^b Bond lengths are in angstrom (Å) from polar hydrogen to the center of benzene ring.
^c The Bond length 3.550 Å is from N of Lys to the benzene ring center of Phe, and 3.093 Å is the distance from a polar hydrogen atom of Lys to a carbon atom of Phe.

ISSN: 2661-801X