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Validation and correction of Zn-CysxHisy complexes.

ABSTRACT: 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.

SUBMITTER: Touw WG

PROVIDER: S-EPMC5053137 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature

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Validation and correction of Zn-Cys<sub>x</sub>His<sub>y</sub> complexes.

Touw Wouter G WG van Beusekom Bart B Evers Jochem M G JM Vriend Gert G Joosten Robbie P RP

Acta crystallographica. Section D, Structural biology 20160915 Pt 10

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 ...[more]

PMID: 27710932

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