FindGeo

FindGeo assigns coordination geometries to metal ions in biological macromolecules such as proteins and nucleic acids to characterize local metal coordination environments for structural analysis.

Key Features:

• Automated Geometry Determination: Automatically identifies coordination geometries of metal ions within biological macromolecules.
• Template-Based Approach: Uses a library of ideal geometrical templates and superimposes coordinating atoms from the input structure onto these templates.
• RMSD Ranking System: Evaluates template fits using Root Mean Square Deviation (RMSD) and ranks matches to determine the best geometry assignment.
• Metal Selection Versatility: Supports analysis of specified metal types or all metal ions present within a given structure.

Scientific Applications:

• Understanding Metalloprotein Function: Provides precise coordination geometry data to infer roles and interaction mechanisms of metalloproteins.
• Structural Validation and Analysis: Aids validation of biomolecular structural models by assessing correctness of metal coordination environments.
• Facilitating Research and Discovery: Supports studies of enzymatic mechanisms, drug design, and metalloenzyme engineering by supplying accurate metal coordination information.

Methodology:

Superimposes coordinating atoms onto a library of ideal geometrical templates and ranks template fits by RMSD to assign coordination geometries automatically.