Crystal structure of a shortened ipgc variant in complex with [(2- chloro-5-NITROPHENYL)METHYL](METHYL)AMINE

Structure

x-ray diffraction · 2 distinct chains · 78% helix, 0% strand (DSSP).

Ligands and binding sites

• 4AV · 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine · ligand · chains A
• MG · Magnesium ion · metal · 3 copies · chains A, B
• CL · Chloride ion · ion · 4 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

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

Interfaces

1 interface between chains.

• A–B · 890 Ų buried · 7 hydrogen bonds · protein-protein

Compared structures

• 7O04 · 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 0.90

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 7O04 · PDBe 7O04 · UniProt P0A2U4