| Structure of AcMet-Gly and Its Interaction with Palladium(II) Tetraaqua Complex Studied by Electrospray Mass Spectrometry and Density Functional Theory |
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| 引用本文： | 金晨,张琳,洪瑾,杨高升,朱龙根. Structure of AcMet-Gly and Its Interaction with Palladium(II) Tetraaqua Complex Studied by Electrospray Mass Spectrometry and Density Functional Theory[J]. 中国化学, 2004, 0(6) |
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| 作者姓名： | 金晨 张琳 洪瑾 杨高升 朱龙根 |
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| 作者单位： | State Key Laboratory of Coordination Chemistry，Coordination Chemistry Institute，Nanjing University，Nanjing，Jiangsu 210093，China，State Key Laboratory of Coordination Chemistry，Coordination Chemistry Institute，Nanjing University，Nanjing，Jiangsu 210093，China，State Key Laboratory of Coordination Chemistry，Coordination Chemistry Institute，Nanjing University，Nanjing，Jiangsu 210093，China，State Key Laboratory of Coordination Chemistry，Coordination Chemistry Institute，Nanjing University，Nanjing，Jiangsu 210093，China，State Key Laboratory of Coordination Chemistry，Coordination Chemistry Institute，Nanjing University，Nanjing，Jiangsu 210093，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Nos. 20271027，20231010). |
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| 摘 要： | Introduction Palladium(II) complexes, as a promising artificial metallopeptidase, have been extensively studied for se-lective cleavage of methionine and histidine-containing dipeptides,1-11 oligopeptides12-16 and proteins.16-20 Dipeptides AcMet-aa and AcHis-aa, in which the amino-terminus is protected by acetylation and aa is an amino acid residue, are usually cleaved at the Met-aa and His-aa bond with a modest but significant turn-over.6,7,9 In oligopeptides which contain Met or His or b…
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Structure of AcMet-Gly and Its Interaction with Palladium(II) Tetraaqua Complex Studied by Electrospray Mass Spectrometry and Density Functional Theory |
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| JIN,Chen ZHANG,Lin) HONG,Jin. Structure of AcMet-Gly and Its Interaction with Palladium(II) Tetraaqua Complex Studied by Electrospray Mass Spectrometry and Density Functional Theory[J]. Chinese Journal of Chemistry, 2004, 0(6) |
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| Authors: | JIN Chen ZHANG Lin) HONG Jin |
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| Abstract: | The structure of dipepide AcMet-Gly was determined by X-ray crystallographic analysis. It possesses mono-clinic, space group P21 (No. 4), with cell dimensions of a=0.8571(2) nm, b=0.5871(2) nm, c=1.197(3) nm, =99.290(10), V=0.5944(15) nm3, Z=2, m=2.74 cm-1. Mononuclear chelates, described as [Pd(X)(S,N,O- AcMet-Gly)]+, in which Pd(II) is coordinated by thioether, deprotonated amide nitrogen, carbonyl oxygen of me-thionine and X (AcMetGly or other ligands present in aqueous solution or in mobile phase solution), were detected 5 min after mixing AcMet-Gly with [Pd(H2O)4]2+ at room temperature using electrospray ionization mass spectrometry. The geometry of [Pd(H2O)(S,N,O-AcMet-Gly)]+ is optimized at density functional B3LYP/LanL2DZ level. The fused five- and six-membered chelate is responsible for cleavage of Met-Gly bond. This is the first time to provide a direct evidence for Pd(II)-mediated cleavage of dipeptides via external solvent attack. |
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| Keywords: | acetylmethionylglycine tetraaquapalladium(II) complex X-ray structure electrospray mass spec-trometry B3LYP density functional theory |
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