Human beta-tryptase co-crystal structure with (2R,4S)-N,N'-BIS[3-({4- [3-(AMINOMETHYL)PHENYL]PIPERIDIN-1-YL}CARBONYL)PHENYL]-4-hydroxy-2- (2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide

Structure

x-ray diffraction · 1 distinct chain · 10% helix, 36% strand (DSSP).

Ligands and binding sites

• 2A4 · (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide · ligand · chains A, B
• SO4 · Sulfate ion · ion · 4 copies · chains A, B
• CL · Chloride ion · ion · chains B
• MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A, B

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

Pockets

7 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1085 Ų buried · 16 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

• 4MPV · Human beta-tryptase co-crystal structure with (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)pheny… · the same entry in another collection · chain A against A, TM-score 1.00
• Q15661 · AlphaFold monomer V2.0 prediction for tryptase ALPHA/BETA-1 (Q15661) · a predicted model of the same protein · chain A against A, TM-score 1.00

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 Q15661
• Elsewhere: RCSB PDB 4MPV · PDBe 4MPV · UniProt Q15661