View fingerprint in 3D

[1]:
%load_ext autoreload
%autoreload 2

Structure

Example structure is AAK1 kinase: https://klifs.net/details.php?structure_id=3835

[2]:
from kissim.viewer import StructureViewer

viewer1 = StructureViewer.from_structure_klifs_id(3835)
viewer1.show()

Show static image of the 3D visualization:

image.png

Kinase

Example kinase is MAPK13: https://klifs.net/result.php?kinase_id=251

Note: We do not show the features size, HBD, HBA, charge, aromatic, and aliphatic, since the values for these features are identical between structures of the same kinase.

[3]:
from kissim.viewer import KinaseViewer

viewer2 = KinaseViewer.from_kinase_klifs_id(251)
viewer2.show()
Fetch structures metadata for input kinase...
Number of structures for input kinase: 9

Show static image of the 3D visualization:

image.png

Structure pair difference

Dissimilar kinases

[4]:
from kissim.viewer import StructurePairViewer

viewer3 = StructurePairViewer.from_structure_klifs_ids(842, 9228)
viewer3.show()

Show static image of the 3D visualization:

image.png

Structures from the same kinase

[5]:
from kissim.viewer import StructurePairViewer

viewer4 = StructurePairViewer.from_structure_klifs_ids(783, 813)
viewer4.show()

Show static image of the 3D visualization:

image.png