Human plasmakallikrein protease domain in complex with active site directed inhibitor

Structure

x-ray diffraction · 1 distinct chain · 12% helix, 35% strand (DSSP).

Ligands and binding sites

• GSH · Glutathione · ligand · chains A
• MU8 · (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide · ligand · chains A
• PO4 · Phosphate ion · ion · chains A
• DMS · Dimethyl sulfoxide · additive · 10 copies · chains A
• GOL · Glycerol · additive · chains A

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

Pockets

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

Modifications

Observed in the structure: 4 disulfide, 1 covalent (disulfide, covalent ligand).

Compared structures

• 6T7P · human plasmakallikrein protease domain in complex with active site directed inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
• P03952 · AlphaFold monomer V2.0 prediction for plasma kallikrein (P03952) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 P03952
• Elsewhere: RCSB PDB 6T7P · PDBe 6T7P · UniProt P03952