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Table 1 Summary of the three simulated systems

From: Tyr66 acts as a conformational switch in the closed-to-open transition of the SHP-2 N-SH2-domain phosphotyrosine-peptide binding cleft

System description

Crystal structure used for construction

Residue span

pY-peptide binding cleft state in crystal †

Abbreviation for system

Isolated N-SH2

Isolated N-SH2 [PDB:1AYD]

1–108

Open

1AYD:N-SH2

Isolated N-SH2

Full SHP-2 [PDB:2SHP]

1–108

Closed

2SHP:N-SH2

Full SHP-2

Full SHP-2 [PDB:2SHP]

1–525

Closed

2SHP:SHP-2

  1. † Crystals did not have bound pY-peptide.