Ternary complex structure - btk ciap compound 17

Structure

x-ray diffraction · 4 distinct chains · 43% helix, 14% strand (DSSP).

Ligands and binding sites

• TL7 · [5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1, 2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate · ligand · 2 copies · chains A, C, B, D
• ZN · Zinc ion · metal · 2 copies · chains C, D

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

Pockets

6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

3 interfaces between chains.

• A–C · 566 Ų buried · 7 hydrogen bonds · protein-protein
• B–D · 533 Ų buried · 9 hydrogen bonds · protein-protein
• A–B · 387 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 6W7O · Ternary complex structure - BTK cIAP compound 17 · the same entry in another collection · chain D against D, TM-score 1.00
• Q06187 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase btk (Q06187) · a predicted model of the same protein · chain A against A, TM-score 0.98
• Q13490 · AlphaFold monomer V2.0 prediction for baculoviral iap repeat- containing protein 2… · a predicted model of the same protein · chain D 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 Q06187
• Every structure of UniProt Q13490
• Elsewhere: RCSB PDB 6W7O · PDBe 6W7O · UniProt Q06187 · UniProt Q13490