Crystal structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7- yl)-3-CHLOROFURO[2,3-C]PYRIDIN-4-yl]-1H-pyrazol-1-YL}CYCLOHEXAN-1-ol bound to TAK1-TAB1

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).

Ligands and binding sites

• 1UO · trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol · ligand · chains A
• EDO · 1,2-ethanediol · additive · 2 copies · 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, 1 with a druggability of 0.5 or more.

Compared structures

• 4L53 · Crystal Structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3… · the same entry in another collection · chain A against A, TM-score 1.00
• O43318 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 7… · a predicted model of the same protein · chain A against A, TM-score 0.93
• Q15750 · AlphaFold monomer V2.0 prediction for TGF-beta-activated kinase 1 and MAP3K7-binding… · a predicted model of the same protein · chain A against A, TM-score 0.32

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• Every structure of UniProt O43318
• Every structure of UniProt Q15750
• Elsewhere: RCSB PDB 4L53 · PDBe 4L53 · UniProt O43318 · UniProt Q15750