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Noncovalent interactions between the second coordination sphere and the active site of [NiFeSe] hydrogenase

机译：第二协调球和[尼法利亚]氢酶的活性位点之间的非共价相互作用

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QM/MM studies on seven truncated models of the oxidized as-isolated state of the [NiFeSe] Hases have been undertaken in order to find out the influence of the residues on the second coordination sphere on the active site. The major interactions of the second coordination sphere with that of the active site concerns hydrogen bonds between the CN ligand and Pro 420 and Ala 421 residues, weak S?N interactions between the Cys _((brdg)) and the Sec with the His 82 and Arg 422 residues. Five types of weak noncovalent interactions between the ligands and the residues in the second coordination sphere are classified based on RGD and QTAIM methods. These residues have been found to affect the electronic structure of the active site as evidenced by the computed IR spectral features. The study reveals that the inclusion of all the residues in the second and the third coordination sphere of the enzyme may not be necessary for an accurate description of the active site features. The non-covalent interactions have been found to be stabilizing the Sec in the conformers.
机译：已经进行了对七截型模型的氧化化的氧化型模型的QM / MM研究已经进行，以便在活性位点上发现残留物对第二个协调球体的影响。第二协调球体具有活性位点的主要相互作用涉及CN配体和PRO 420和ALA 421残基之间的氢键，Cys _（（BRDG））与SEC与他的82之间的弱S≤N相互作用并争论422个残留物。基于RGD和QTAIM方法，分类配体与第二协调球中的残留物之间的五种类型的弱非共价相互作用。已经发现这些残留物影响有源部位的电子结构，如计算的IR光谱特征所证明。该研究表明，对于有效位点特征的准确描述，可能不需要包含酶的第二和第三协调球体中的所有残留物。已经发现非共价相互作用稳定在塑壳中的秒。

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