Fluorine in PDB 7cnl: Crystal Structure of TEAD3 in Complex with VT105

The structure of Crystal Structure of TEAD3 in Complex with VT105, PDB code: 7cnl was solved by T.T.Tang, A.W.Konradi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.37 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	150.808, 65.372, 123.016, 90, 90, 90
R / Rfree (%)	22.4 / 27.3

The structure of Crystal Structure of TEAD3 in Complex with VT105 also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the Crystal Structure of TEAD3 in Complex with VT105 (pdb code 7cnl). 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 TEAD3 in Complex with VT105, PDB code: 7cnl:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of TEAD3 in Complex with VT105


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 TEAD3 in Complex with VT105 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:66.6 occ:1.00 F18 B:G9C501 0.0 66.6 1.0 C17 B:G9C501 1.4 63.5 1.0 F20 B:G9C501 2.3 63.8 1.0 F19 B:G9C501 2.3 64.8 1.0 C14 B:G9C501 2.4 64.2 1.0 C15 B:G9C501 2.8 63.8 1.0 CD2 B:LEU303 3.1 91.3 1.0 C13 B:G9C501 3.6 65.3 1.0 CB B:PHE248 3.6 58.5 1.0 CD1 B:PHE248 3.7 53.4 1.0 CG B:PHE248 3.7 56.0 1.0 CB B:ALA301 3.8 67.7 1.0 CG B:LEU303 4.0 92.0 1.0 C16 B:G9C501 4.1 63.3 1.0 CG1 B:ILE375 4.5 74.1 1.0 CE1 B:PHE248 4.6 53.1 1.0 CD1 B:LEU303 4.6 97.9 1.0 CD2 B:PHE248 4.6 56.8 1.0 CA B:PHE248 4.7 58.4 1.0 C12 B:G9C501 4.7 64.9 1.0 O B:ASP302 4.7 87.8 1.0 CD1 B:ILE375 4.8 74.2 1.0 C11 B:G9C501 4.9 61.6 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of TEAD3 in Complex with VT105


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 TEAD3 in Complex with VT105 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:64.8 occ:1.00 F19 B:G9C501 0.0 64.8 1.0 C17 B:G9C501 1.4 63.5 1.0 F20 B:G9C501 2.2 63.8 1.0 F18 B:G9C501 2.3 66.6 1.0 C14 B:G9C501 2.4 64.2 1.0 C13 B:G9C501 3.1 65.3 1.0 C15 B:G9C501 3.2 63.8 1.0 CG1 B:ILE375 3.5 74.1 1.0 CD2 B:LEU378 3.6 80.5 1.0 CD2 B:LEU303 4.0 91.3 1.0 CE2 B:PHE374 4.0 66.7 1.0 CD2 B:PHE374 4.2 65.3 1.0 C12 B:G9C501 4.4 64.9 1.0 CD1 B:ILE375 4.4 74.2 1.0 C16 B:G9C501 4.4 63.3 1.0 CD2 B:LEU391 4.6 65.7 1.0 CB B:ILE375 4.6 75.5 1.0 CA B:ILE375 4.7 74.8 1.0 CE B:MET371 4.8 72.7 1.0 C11 B:G9C501 4.9 61.6 1.0 CG2 B:ILE375 4.9 73.8 1.0 CG B:LEU303 4.9 92.0 1.0 CD1 B:LEU303 5.0 97.9 1.0 CG B:LEU378 5.0 80.5 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of TEAD3 in Complex with VT105


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 TEAD3 in Complex with VT105 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:63.8 occ:1.00 F20 B:G9C501 0.0 63.8 1.0 C17 B:G9C501 1.4 63.5 1.0 F19 B:G9C501 2.2 64.8 1.0 F18 B:G9C501 2.3 66.6 1.0 C14 B:G9C501 2.4 64.2 1.0 C13 B:G9C501 2.7 65.3 1.0 CB B:ALA301 3.1 67.7 1.0 C15 B:G9C501 3.6 63.8 1.0 CD2 B:LEU391 3.9 65.7 1.0 C12 B:G9C501 4.1 64.9 1.0 CD1 B:LEU391 4.3 65.6 1.0 CD2 B:LEU303 4.3 91.3 1.0 CD2 B:LEU378 4.4 80.5 1.0 CD2 B:PHE416 4.4 73.3 1.0 CD1 B:LEU303 4.6 97.9 1.0 CA B:ALA301 4.6 70.9 1.0 CG B:LEU303 4.6 92.0 1.0 CG B:LEU391 4.7 65.9 1.0 C16 B:G9C501 4.7 63.3 1.0 C11 B:G9C501 4.9 61.6 1.0 CE2 B:PHE416 4.9 71.5 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of TEAD3 in Complex with VT105


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 TEAD3 in Complex with VT105 within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:71.1 occ:1.00 F18 D:G9C501 0.0 71.1 1.0 C17 D:G9C501 1.4 75.2 1.0 F19 D:G9C501 2.3 80.1 1.0 F20 D:G9C501 2.3 76.4 1.0 C14 D:G9C501 2.4 71.1 1.0 C15 D:G9C501 2.8 70.0 1.0 CD2 D:LEU303 3.0 94.2 1.0 CD1 D:PHE248 3.5 53.5 1.0 C13 D:G9C501 3.6 66.1 1.0 CG D:PHE248 3.9 53.7 1.0 CB D:ALA301 3.9 62.6 1.0 CB D:PHE248 3.9 54.6 1.0 C16 D:G9C501 4.2 66.6 1.0 CG1 D:ILE375 4.2 75.5 1.0 CE1 D:PHE248 4.3 53.4 1.0 CG D:LEU303 4.3 93.6 1.0 CD2 D:LEU378 4.6 91.9 1.0 CD1 D:ILE375 4.6 74.8 1.0 O D:ASP302 4.7 80.7 1.0 C12 D:G9C501 4.7 66.3 1.0 CG2 D:ILE375 4.8 71.8 1.0 CD2 D:PHE248 4.8 53.3 1.0 CD1 D:LEU303 5.0 98.0 1.0 C11 D:G9C501 5.0 62.9 1.0 CA D:PHE248 5.0 54.4 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of TEAD3 in Complex with VT105


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 TEAD3 in Complex with VT105 within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:80.1 occ:1.00 F19 D:G9C501 0.0 80.1 1.0 C17 D:G9C501 1.4 75.2 1.0 F20 D:G9C501 2.2 76.4 1.0 F18 D:G9C501 2.3 71.1 1.0 C14 D:G9C501 2.4 71.1 1.0 C13 D:G9C501 3.1 66.1 1.0 C15 D:G9C501 3.3 70.0 1.0 CD2 D:LEU378 3.3 91.9 1.0 CG1 D:ILE375 3.7 75.5 1.0 CE2 D:PHE374 3.9 87.8 1.0 CD2 D:PHE374 4.0 87.5 1.0 CD2 D:LEU303 4.2 94.2 1.0 C12 D:G9C501 4.3 66.3 1.0 CD2 D:LEU391 4.5 72.3 1.0 C16 D:G9C501 4.5 66.6 1.0 CD1 D:ILE375 4.5 74.8 1.0 CA D:ILE375 4.6 74.2 1.0 CB D:ILE375 4.6 74.7 1.0 CG D:LEU378 4.6 90.1 1.0 CE D:MET371 4.7 75.6 1.0 CB D:LEU378 4.9 87.5 1.0 C11 D:G9C501 4.9 62.9 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of TEAD3 in Complex with VT105


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 TEAD3 in Complex with VT105 within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:76.4 occ:1.00 F20 D:G9C501 0.0 76.4 1.0 C17 D:G9C501 1.4 75.2 1.0 F19 D:G9C501 2.2 80.1 1.0 F18 D:G9C501 2.3 71.1 1.0 C14 D:G9C501 2.4 71.1 1.0 C13 D:G9C501 2.7 66.1 1.0 CB D:ALA301 3.0 62.6 1.0 C15 D:G9C501 3.6 70.0 1.0 CD2 D:LEU391 3.8 72.3 1.0 CD2 D:LEU378 3.9 91.9 1.0 CD2 D:LEU303 4.0 94.2 1.0 C12 D:G9C501 4.1 66.3 1.0 CD1 D:LEU391 4.2 70.2 1.0 CA D:ALA301 4.5 64.7 1.0 CG D:LEU391 4.6 71.7 1.0 CD2 D:PHE416 4.7 71.4 1.0 C16 D:G9C501 4.8 66.6 1.0 CG D:LEU303 4.8 93.6 1.0 C11 D:G9C501 4.9 62.9 1.0 CD1 D:LEU303 5.0 98.0 1.0

T.T.Tang, A.W.Konradi, Y.Feng, X.Peng, M.Ma, J.Li, F.X.Yu, K.L.Guan, L.Post. Small Molecule Inhibitors of Tead Auto-Palmitoylation Selectively Inhibit Proliferation and Tumor Growth of NF2-Deficient Mesothelioma. Mol.Cancer Ther. 2021.
ISSN: ESSN 1538-8514
PubMed: 33850002
DOI: 10.1158/1535-7163.MCT-20-0717