Evidence / SHP1 / SHP2

Understand selectivity beyond the local active site.

Computational interpretation

Scientific case

SHP1 / SHP2

Scientific question

Which molecular interactions help explain observed selectivity between related phosphatases?

Kuano contribution

Quantum interaction analysis examined contributions beyond the immediate active site.

Evidence and interpretation

The analysis helped explain observed preferences and suggested useful hypotheses for further investigation.

What the case establishes

A computational interpretation of existing selectivity evidence. Interaction contributions are not measured selectivity ratios or binding free energies.

For further details on this study, contact Kuano.

All evidence

Phosphatase surface with a bound inhibitor; catalytic residues highlighted in pink and peripheral residues in blue — Inhibitor binding environment from Kuano’s September 2025 poster (compound 37 in W. Liang et al., Tetrahedron, 2024). Catalytic residues in pink; key peripheral residues in blue. A computational interpretation, not a measured selectivity ratio.

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