Humanized ROCO4 bound to LRRK2-IN1

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 15% strand (DSSP).

Ligands and binding sites

• 4K4 · 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one · ligand · 2 copies · chains A, B
• MG · Magnesium ion · metal · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 128 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 4YZM · Humanized Roco4 bound to LRRK2-In1 · the same entry in another collection · chain A against A, TM-score 1.00
• Q6XHB2 · AlphaFold monomer V2.0 prediction for probable SERINE/THREONINE- protein kinase ROCO4… · a predicted model of the same protein · chain A against A, TM-score 0.96

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 Q6XHB2
• Elsewhere: RCSB PDB 4YZM · PDBe 4YZM · UniProt Q6XHB2