Validation and correction of Zn–CysxHisy complexes
نویسندگان
چکیده
Many crystal structures in the Protein Data Bank contain zinc ions in a geometrically distorted tetrahedral complex with four Cys and/or His ligands. A method is presented to automatically validate and correct these zinc complexes. Analysis of the corrected zinc complexes shows that the average Zn-Cys distances and Cys-Zn-Cys angles are a function of the number of cysteines and histidines involved. The observed trends can be used to develop more context-sensitive targets for model validation and refinement.
منابع مشابه
Synthesis, characterization, antibacterial activity and molecular modeling studies of Ni(II) and Zn(II) complexes with phenylpyridylformamidine ligand
The Ni(II) and Zn(II) complexes with phenylpyridylformamidine (PhPyF) ligand, [Ni(PhPyF)Cl2] and [Zn(PhPyF)Cl2], have been prepared and investigated using different chemical techniques such as elemental analysis, molar conductance, FT-IR, UV-vis spectra and magnetic moment. The obtained chemical analysis data showed the formation of 1:1 (metal: ligand) ratio. The square planar and tetrahedral g...
متن کاملSynthesis, Electrochemical Properties and Spectroscopic Studies of Mono and Dinuclear Zn(II) Polypyridyl Complexes with Phenylcyanamide Ligands
Several novel mononuclear Zn(II) complexes, [Zn(bpy)L2], where bpy=2,2’-bipyridine and L=monoanions of phenylcyanamide (pcyd), 4-methylphenylcyanamide (4-Mepcyd), 3,5-dimethylphenylcyanamide(3,5-Me2pcyd),4-methoxyphenylcyanamide(4-MeOpcyd), 3,5-dimeth-oxyphenylcyanamide (3,5-MeO2pcyd), 3-chlorophenylcyanamide (3-Clpcyd), 2,3-dichlo...
متن کاملSynthesis, Characterization, and Theoretical Studies of the New Antibacterial Zn(II) Complexes from New Fluorescent Schiff Bases Prepared by imidazo[4',5':3,4]benzo[1,2-c]isoxazole
The novel fluorescentheterocyclic bidentate ligands have been synthesized by the high yields reaction of 8-(4-chlorophenyl)-3-Iso-butyl-3H-imidazo[4',5':3,4]benzo[1,2-c]isoxazol-5-amine with p-hydroxybenzaldehyde and p-chlorobenzaldehyde. The ligands reacted with Zn(II) ion to gained novel complexes. The optical properties of these structures were checked and the outcomes represented that t...
متن کاملSynthesis and characterization of mono- and heterodinuclear complexes of dinucleating macrocyclic ligand bearing hexa- and pentadentate coordination sites
Macrocyclic heterobinuclear Zn(II)–Cu(II) complexes with phenol based dicompartmental ligands possessing contiguous hexa- and penta-coordination sites were prepared by a stepwise procedure. The ligands include similar N4O2 and dissimilar N(imine)3O2 and N(amine)3O2 coordination sites sharing two phenolic oxygen atoms. The six-coordination site comprises two pyridyl pendant arms on the amine nit...
متن کاملSynthesis and spectral characterization of naphthyldihydrazones derived from some 1,3- dicarbonyl compounds and their Ni(II), Cu(II) and Zn(II) complexes
The coupling of tetrazotised 1,8-diaminonaphthalene with 1,3-dicarbonyl compounds [acetylacetone,methylacetoacetate and acetoacetanilide] yielded a new series of tetradentate ligand systems. Analytical, IR,1H NMR and mass spectral data indicate that the compounds exist in the intramolecularly hydrogen bondeddihydrazone form. Dibasic tetradentate N2O2 coordination of these compounds in their [ML...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره 72 شماره
صفحات -
تاریخ انتشار 2016