H/KRAS Inhibitor Macrocyclic Peptide Design Data

10-mer macrocyclic peptides designed to target the allosteric α4-β6-α5 lobe of H/KRAS proteins, mimicking the FG-loop of the NS1 monobody. The dataset includes data on noncovalent inhibitors with equivalent potencies across nucleotide states and oncogenic mutations (G12D, G12V, G13R, Q61K), and covalent analogs targeting Cys118. Authored by Kien Tran and last updated on April 13, 2026.

Use Cases

• Training ML models for peptide-protein binding affinity prediction based on structural mimicry of the NS1 monobody FG-loop.
• Analyzing structure-activity relationships for macrocyclic peptides targeting the α4-β6-α5 allosteric surface.
• Developing smaller allosteric H/KRAS inhibitor scaffolds based on the described connectable pharmacophores.

Strengths

• Binding site confirmed by NMR and X-ray crystallography, providing structural validation.
• Potency data is reported across multiple oncogenic mutations (G12D, G12V, G13R, Q61K) and nucleotide states.

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 very small at 6.2 KB, indicating limited scope.

Provenance

Source

figshare

Collection Method

Experimental design and analysis reported in the associated research.

Time Range

Publication date suggests data is current as of 2026.

Freshness

Last updated 2026-04-13 07:31:10; freshness should be verified.

Geography

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