Theoretical study of spodium bonding in the active site of three Zn-proteins and several model systems

Abstract

In this manuscript, three examples retrieved from the PDB are selected to demonstrate the existence and relevance of Spodium bonding (SpB) in biological systems. SpB is defined as an attractive...

Influence of non-covalent interactions on the coordination geometry of Ni(ii) in Ni(ii)–M(ii) complexes (M = Zn and Hg) with a salen-type N2O2 Schiff base ligand and thiocyanate ion as the coligand

“…46 Latter interactions have attracted the attention of the scientific community, particularly its distinction with conventional coordination bonds. 47–54…”

“…46 Latter interactions have attracted the attention of the scientific community, particularly its distinction with conventional coordination bonds. [47][48][49][50][51][52][53][54] The molecular electrostatic potential (MEP) surface of the dinuclear complex is represented in Fig. 7 using two different orientations.…”

Noncovalent Interactions Involving Group 6 in Biological Systems: The Case of Molybdopterin and Tungstopterin Cofactors

“…Their range from 2.9 × 10 À 2 to 11.1 × 10 À 2 a. u., typical of noncovalent interactions and metal-ligand interactions. [19] The lowest value corresponds to complex 9 that presents the weakest WfB and longest distance. In general, Chemistry-A European Journal there is a good correlation between the WfB distances and the values of 1 (the shorter the distance the greater the 1) in line with previous investigations.…”

Noncovalent interactions in proteins and nucleic acids: beyond hydrogen bonding and π-stacking

“…Recently, Lull et al confirmed the presence of Sp-bonds in the active site of some typical enzymes. 173 In addition to this, they studied the presence of Sp-bonds in some imidazole and triazole-based model compounds and found that the interaction energy lies in a vast range of 0.29–151.04 kJ mol −1 from QTAIM analysis. A more detailed PDB survey by Biswal et al ascertained the presence of Sp-bonds in a biological system, where they found that approximately 70% of the interactions are from amino acid residues, 20% from water, and 10% from the coordinated ligands.…”