Human leucine zipper- and sterile alpha motif-containing kinase (zak, mlt, hccs-4, mrk, azk, mltk) in complex with vemurafenib

Structure

x-ray diffraction · 2 distinct chains · 48% helix, 16% strand (DSSP).

Ligands and binding sites

• 032 · N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide · ligand · 2 copies · chains A, B
• EDO · 1,2-ethanediol · 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, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 511 Ų buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

• 5HES · Human leucine zipper- and sterile alpha motif-containing kinase (ZAK, MLT, HCCS-4, MRK… · the same entry in another collection · chain A against A, TM-score 1.00
• Q9NYL2 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 20… · a predicted model of the same protein · chain B 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 Q9NYL2
• Elsewhere: RCSB PDB 5HES · PDBe 5HES · UniProt Q9NYL2