Src in complex with DNA-templated macrocyclic inhibitor MC1

Structure

x-ray diffraction · 2 distinct chains · 45% helix, 17% strand (DSSP).

Ligands and binding sites

• FUM · Fumaric acid · ligand · 2 copies · chains A, B
• P4E · (2S,4E)-2-amino-5-phenylpent-4-enoic acid · ligand · 2 copies · chains A, B
• ALC · 2-amino-3-cyclohexyl-propionic acid · ligand · 2 copies · chains A, B
• 08M · N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine · ligand · 2 copies · chains A, B
• DAB · 2,4-diaminobutyric acid · ligand · 2 copies · chains A, B
• NH2 · Amino group · ion · 2 copies · chains A, B

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

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 434 Ų buried · 5 hydrogen bonds · protein-protein

Compared structures

• 3U51 · Src in complex with DNA-templated macrocyclic inhibitor MC1 · the same entry in another collection · chain A against A, TM-score 1.00
• P00523 · AlphaFold monomer V2.0 prediction for proto-oncogene tyrosine-protein kinase src (P00523) · a predicted model of the same protein · chain A against A, TM-score 0.93

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 P00523
• Elsewhere: RCSB PDB 3U51 · PDBe 3U51 · UniProt P00523