X-ray crystal structure of the GRB2 SH2 domain complexed to a constrained and cyclopropane-derived ligand

Structure

x-ray diffraction · 2 distinct chains · 16% helix, 28% strand (DSSP).

Ligands and binding sites

• YVN · N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-valyl-L-aspartamide · ligand · 2 copies · chains A, B
• PO4 · Phosphate ion · ion · chains B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Interfaces

1 interface between chains.

• A–B · 1053 Ų buried · 17 hydrogen bonds · protein-protein

Compared structures

• 2HUW · X-ray crystal structure of the Grb2 SH2 domain complexed to a constrained and… · the same entry in another collection · chain A against A, TM-score 1.00
• P62993 · AlphaFold monomer V2.0 prediction for growth factor receptor-bound protein 2 (P62993) · a predicted model of the same protein · chain B against A, TM-score 0.97

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P62993
• Elsewhere: RCSB PDB 2HUW · PDBe 2HUW · UniProt P62993