The multiple roles of histidine in protein interactions
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...43 After the sulfide bond is formed as a result of nucleophilic attack on catalytic Cys145 by the N3 ligand, His41 can stabilize the ligand−protein interaction by forming π−π stacking interactions between the His41 and the benzene motif of N3....
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Cites background from "The multiple roles of histidine in ..."
...Histidine plays multiple roles in protein interaction [27] and is also a precursor of histamine....
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References
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"The multiple roles of histidine in ..." refers background or methods in this paper
...The calculated values of PCM may be not very accurate, but the qualitative order is meaningful....
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...The PCM is a continuum medium model [50-53]....
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...In recent years great efforts are made to make up the shortcoming of DFT in dispersion interactions, including design of new functional [47], or empirical correction terms [41,42,48-50]....
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...Based on our calculations by using PCM method, the energies of cation-π interactions decrease sharply with the increase of the dielectric constant ε of solvents....
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...The interaction energies in solutions are calculated by using the polarizable continuum model (PCM) [50-53]....
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5,603 citations
"The multiple roles of histidine in ..." refers background or result in this paper
...On the other hand, the more advanced coupled-cluster with single and double CCSD and triple excitations CCSD(T) methods [43-46] are able to evaluate the dispersion interaction well....
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...Our and other authors’ comparison calculations revealed that π-π stacking interactions are dispersion-dominated phenomenon [43-46]....
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"The multiple roles of histidine in ..." refers background in this paper
...In DNA the π-π stacking interactions have larger contributions than in proteins [41,47-49]....
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...In recent years great efforts are made to make up the shortcoming of DFT in dispersion interactions, including design of new functional [47], or empirical correction terms [41,42,48-50]....
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3,881 citations
"The multiple roles of histidine in ..." refers background in this paper
...However, the cation-π interaction energies of His are smaller than that of other three aromatic amino acids (Phe, Tyr, and Trp) because of the smaller π-system size [57,58]....
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...The imidazole structure of histidine side chain is a conjugative π-plane, which can make π-π stacking interactions with the aromatic side chains of other amino acids (Phe, Tyr, and Trp) [20,21]....
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...The π-π stacking interactions between neutral His and aromatic amino acids (Phe, Tyr, and Trp) are in the range −3.0 to −4.0 kcal/mol, significantly larger than the van der Waals interactions....
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...The π-π stacking interactions in proteins are a controversial research topic [17-21]....
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...(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 a Energies are in kcal/mol, calculated using B3LYP/6-31+G(d,p) method. b Angstrom (Å). c Distance from N of CH3NH3 + (or CHNH2NH2 +) to the center of imidazole ring. d Distance from N of imidazole to the aromatic center of amino acids (Phe, Tyr, and Trp). chain, obtained from CCSD calculations, are combined with the parameters of DFT optimizations....
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