Fluorine in PDB 8q68: Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143

The structure of Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143, PDB code: 8q68 was solved by F.Ciesielski, S.A.H.Spieser, A.Marchand, S.L.Gwaltney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.94 / 1.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.646, 89.726, 136.27, 90, 90, 90
R / Rfree (%)	20.9 / 26

The binding sites of Fluorine atom in the Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143 (pdb code 8q68). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143, PDB code: 8q68:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:22.3 occ:0.95 F1 A:K46501 0.0 22.3 0.9 C16 A:K46501 1.3 21.7 0.9 F2 A:K46501 2.1 22.6 0.9 F3 A:K46501 2.1 22.7 0.9 C13 A:K46501 2.3 18.9 0.9 C12 A:K46501 3.1 17.5 0.9 C14 A:K46501 3.3 17.0 0.9 CD1 A:LEU369 3.6 20.3 1.0 CG1 A:ILE366 3.7 15.2 1.0 CE A:MET362 4.0 25.7 1.0 CD2 A:LEU294 4.1 24.5 1.0 C11 A:K46501 4.4 16.8 0.9 C15 A:K46501 4.5 15.9 0.9 CD2 A:PHE365 4.6 17.2 1.0 CA A:ILE366 4.6 13.7 1.0 CD1 A:ILE366 4.6 15.6 1.0 CB A:ILE366 4.7 14.5 1.0 CE2 A:PHE365 4.7 18.1 1.0 C10 A:K46501 4.9 16.0 0.9 CG A:LEU369 5.0 19.3 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:22.6 occ:0.95 F2 A:K46501 0.0 22.6 0.9 C16 A:K46501 1.3 21.7 0.9 F1 A:K46501 2.1 22.3 0.9 F3 A:K46501 2.1 22.7 0.9 C13 A:K46501 2.4 18.9 0.9 C12 A:K46501 2.9 17.5 0.9 CB A:ALA292 3.2 9.4 1.0 C14 A:K46501 3.6 17.0 0.9 CD2 A:LEU294 4.1 24.5 1.0 C11 A:K46501 4.2 16.8 0.9 CD1 A:PHE407 4.4 12.4 1.0 CD1 A:LEU369 4.5 20.3 1.0 CA A:ALA292 4.7 10.4 1.0 C15 A:K46501 4.7 15.9 0.9 CD1 A:LEU382 4.8 12.9 1.0 CD2 A:LEU382 4.8 14.5 1.0 CE1 A:PHE407 4.9 13.1 1.0 CG A:LEU294 4.9 22.7 1.0 CG A:PHE407 5.0 11.7 1.0 C10 A:K46501 5.0 16.0 0.9

Fluorine binding site 3 out of 6 in the Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:22.7 occ:0.95 F3 A:K46501 0.0 22.7 0.9 C16 A:K46501 1.3 21.7 0.9 F1 A:K46501 2.1 22.3 0.9 F2 A:K46501 2.1 22.6 0.9 C13 A:K46501 2.4 18.9 0.9 C14 A:K46501 2.8 17.0 0.9 CD2 A:LEU294 2.9 24.5 1.0 CD1 A:PHE239 3.6 11.1 1.0 C12 A:K46501 3.6 17.5 0.9 CB A:PHE239 3.8 10.2 1.0 CG A:PHE239 3.8 11.1 1.0 CB A:ALA292 3.9 9.4 1.0 C15 A:K46501 4.1 15.9 0.9 CG1 A:ILE366 4.2 15.2 1.0 CG A:LEU294 4.2 22.7 1.0 CE1 A:PHE239 4.4 11.4 1.0 CD1 A:ILE366 4.7 15.6 1.0 CD2 A:PHE239 4.7 11.2 1.0 CD1 A:LEU294 4.8 23.7 1.0 C11 A:K46501 4.8 16.8 0.9 CG2 A:ILE366 4.9 15.9 1.0 C10 A:K46501 5.0 16.0 0.9 CA A:PHE239 5.0 11.0 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:24.3 occ:0.95 F1 B:K46501 0.0 24.3 0.9 C16 B:K46501 1.3 24.0 0.9 F2 B:K46501 2.1 25.1 0.9 F3 B:K46501 2.1 24.6 0.9 C13 B:K46501 2.3 21.4 0.9 C12 B:K46501 3.1 20.2 0.9 C14 B:K46501 3.2 20.0 0.9 CD1 B:LEU369 3.5 34.6 1.0 CG1 B:ILE366 3.8 20.8 1.0 CE B:MET362 4.1 20.5 1.0 CD2 B:LEU294 4.2 27.5 1.0 CD2 B:PHE365 4.2 23.6 1.0 CE2 B:PHE365 4.3 24.9 1.0 C11 B:K46501 4.3 19.6 0.9 C15 B:K46501 4.4 19.1 0.9 CD1 B:ILE366 4.6 21.2 1.0 CD2 B:LEU382 4.7 26.3 1.0 CG B:LEU369 4.9 34.2 1.0 CA B:ILE366 4.9 21.0 1.0 C10 B:K46501 4.9 19.4 0.9 CD1 B:LEU294 4.9 28.3 1.0 CG B:LEU294 4.9 26.8 1.0 CB B:ILE366 5.0 20.4 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:25.1 occ:0.95 F2 B:K46501 0.0 25.1 0.9 C16 B:K46501 1.3 24.0 0.9 F1 B:K46501 2.1 24.3 0.9 F3 B:K46501 2.1 24.6 0.9 C13 B:K46501 2.4 21.4 0.9 C12 B:K46501 2.9 20.2 0.9 CB B:ALA292 3.1 17.7 1.0 C14 B:K46501 3.6 20.0 0.9 C11 B:K46501 4.2 19.6 0.9 CD2 B:LEU382 4.3 26.3 1.0 CD2 B:PHE407 4.4 12.9 1.0 CD1 B:LEU369 4.4 34.6 1.0 CD2 B:LEU294 4.5 27.5 1.0 CA B:ALA292 4.6 18.2 1.0 CD1 B:LEU382 4.7 27.2 1.0 CG B:LEU294 4.7 26.8 1.0 CD1 B:LEU294 4.7 28.3 1.0 C15 B:K46501 4.8 19.1 0.9 CE2 B:PHE407 4.9 13.1 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of TEAD1-Ybd in Complex with Irreversible Compound Swtx-143 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:24.6 occ:0.95 F3 B:K46501 0.0 24.6 0.9 C16 B:K46501 1.3 24.0 0.9 F2 B:K46501 2.1 25.1 0.9 F1 B:K46501 2.1 24.3 0.9 C13 B:K46501 2.4 21.4 0.9 C14 B:K46501 2.8 20.0 0.9 CD2 B:LEU294 3.3 27.5 1.0 CD1 B:PHE239 3.5 13.9 1.0 C12 B:K46501 3.6 20.2 0.9 CB B:PHE239 3.7 13.7 1.0 CG B:PHE239 3.8 14.3 1.0 CB B:ALA292 4.0 17.7 1.0 CG B:LEU294 4.0 26.8 1.0 C15 B:K46501 4.2 19.1 0.9 CG1 B:ILE366 4.3 20.8 1.0 CE1 B:PHE239 4.4 15.8 1.0 CD1 B:ILE366 4.6 21.2 1.0 CD1 B:LEU294 4.6 28.3 1.0 CD2 B:PHE239 4.7 15.8 1.0 C11 B:K46501 4.8 19.6 0.9 CA B:PHE239 4.8 14.0 1.0 CD1 B:LEU369 4.9 34.6 1.0 C10 B:K46501 5.0 19.4 0.9

H.Hillen, A.Candi, B.Vanderhoydonck, W.Kowalczyk, L.Sansores-Garcia, E.C.Kesikiadou, L.Van Huffel, L.Spiessens, M.Nijs, E.Soons, W.Haeck, H.Klaassen, W.Smets, S.A.Spieser, A.Marchand, P.Chaltin, F.Ciesielski, F.Debaene, L.Chen, A.Kamal, S.L.Gwaltney, M.Versele, G.A.Halder. A Novel Irreversible Tead Inhibitor, Swtx-143, Blocks Hippo Pathway Transcriptional Output and Causes Tumor Regression in Preclinical Mesothelioma Models. Mol.Cancer Ther. 2023.
ISSN: ESSN 1538-8514
PubMed: 37748190
DOI: 10.1158/1535-7163.MCT-22-0681