Crystal structure of bisphosphorylated IGF1-R kinase domain (2P) in complex with a bis-azaindole inhibitor

Structure

x-ray diffraction · 4 distinct chains · 36% helix, 17% strand (DSSP).

Ligands and binding sites

• PDR · 3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-1H-pyrrolo[3,2-b]pyridine · ligand · 4 copies · chains A, B, D, C
• SO4 · Sulfate ion · ion · 2 copies · chains A, B, D
• EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A

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

Pockets

13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• B–C · 891 Ų buried · 12 hydrogen bonds · protein-protein
• B–D · 782 Ų buried · 10 hydrogen bonds · protein-protein
• A–B · 635 Ų buried · 4 hydrogen bonds · protein-protein
• C–D · 194 Ų buried · 0 hydrogen bonds · protein-protein
• A–D · 41 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 3LVP · Crystal structure of bisphosphorylated IGF1-R Kinase domain (2P) in complex with a… · the same entry in another collection · chain D against D, TM-score 1.00
• P08069 · AlphaFold monomer V2.0 prediction for insulin-like growth factor 1 receptor (P08069) · a predicted model of the same protein · chain A against A, TM-score 0.95

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 P08069
• Elsewhere: RCSB PDB 3LVP · PDBe 3LVP · UniProt P08069