Crystal structure of a shortened ipgc variant in complex with 3-(3,4- difluorophenyl)-1H,4H,6H,7H-IMIDAZO[2,1-C][1,2,4]TRIAZINE

Structure

x-ray diffraction · 2 distinct chains · 77% helix, 0% strand (DSSP).

Ligands and binding sites

• L2K · 3-[3,4-bis(fluoranyl)phenyl]-1,4,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazine · ligand · chains A, B
• MG · Magnesium ion · metal · chains B
• CL · Chloride ion · ion · 2 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · 3 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · 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, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 886 Ų buried · 7 hydrogen bonds · protein-protein

Compared structures

• 7B1U · Crystal structure of a shortened IpgC variant in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
• P0A2U4 · AlphaFold monomer V2.0 prediction for chaperone protein ipgc (P0A2U4) · a predicted model of the same protein · chain A against A, TM-score 0.96

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 P0A2U4
• Elsewhere: RCSB PDB 7B1U · PDBe 7B1U · UniProt P0A2U4