Contact-Network: CDK Family Kinase Structures for Selectivity Analysis

Manal A. Nael published a dataset on 2026-05-29 containing contact-network phenotyping data for cyclin-dependent kinases (CDKs). The data is derived from 30 curated CDK crystal structures spanning CDK1, CDK2, CDK3, CDK4, CDK5, and CDK6, with 21 pairwise comparisons. It defines a quantitative selectivity landscape based on static crystal-structure analysis.

Use Cases

• Quantify selective inhibitor-induced structural reorganization based on contact-map comparisons mentioned in the description.
• Analyze phylogenetic divergence in kinase contact networks based on the described per-kinase D144 contact-shell changed-contact count.
• Identify structural correlates of selectivity inaccessible to binding-site fingerprints based on the described contact-network divergence hierarchy.
• Profile region-burden differences between CDK isoforms based on the described hinge differential and C-lobe advantage.

Strengths

• Includes data from 30 curated CDK crystal structures, providing a basis for cross-family comparison.
• Analysis includes 21 pairwise comparisons between kinase structures.
• Quantifies specific structural changes, such as a 33.3% ligand-adjacent gained contact ratio for a selective inhibitor transition.
• Identifies a systematic rise in a structural observable (D144 contact-shell changed-contact count) with phylogenetic distance from CDK5.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is small (30.9 KB), indicating limited scope, likely containing processed results rather than raw structural data.

Provenance

Source

figshare

Collection Method

Likely contains calculated contact-network phenotyping data derived from systematic Cα contact-map comparison of published crystal structures.

Freshness

Last updated 2026-05-29 19:06:27; freshness should be verified.