Knowledge derived from small-molecule crystal structure data has a role to play in helping protein crystallographers refine models of ligands crystallised with biological macromolecules. The Cambridge Crystallographic Data Centre (CCDC) and the Protein Data Bank in Europe (PDBe) are thus engaged in a collaborative project that aims to make coordinates of structures from the Cambridge Structural Database (CSD) available in the worldwide Protein Data Bank (wwPDB) chemical component dictionaries. This requires us to identify molecules in the CSD that match ligands in the Protein Data Bank (PDB), a task for which InChI is ideally suited. This presentation will describe how we have been able to take advantage of InChI to intersect these two resources of 3D structural information and will discuss the challenges encountered in reliably generating InChIs for structures in the CSD where the chemistry is diverse and crystallographic artefacts abound.This work is funded by a grant from the BBSRC, UK, Reference BB/K016970/1.

Intersecting crystallographic databases using InChI

248th National Meeting (2014)

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