Fluorine in PDB 7zjp: Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106

The structure of Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106, PDB code: 7zjp was solved by F.Freire, T.Heinrich, C.Petersson, R.Schneider, S.Garg, D.Schwarz, J.Gunera, A.Seshire, L.Koetzner, S.Schlesiger, D.Musil, H.Schilke, B.Doerfel, P.Diehl, P.Boepple, A.R.Lemos, P.M.F.Sousa, F.Freire, T.M.Bandeiras, E.Carswell, N.Pearson, S.Sirohi, M.Hooker, E.Trivier, R.Broome, A.Balsiger, A.Crowden, C.Dillon, D.Wienke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.93 / 2.19
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	108.359, 108.359, 132.162, 90, 90, 90
R / Rfree (%)	19 / 23.6

The binding sites of Fluorine atom in the Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106 (pdb code 7zjp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106, PDB code: 7zjp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:54.6 occ:0.90 F24 A:JJU501 0.0 54.6 0.9 C23 A:JJU501 1.3 51.5 0.9 F26 A:JJU501 2.1 50.1 0.9 F25 A:JJU501 2.1 54.2 0.9 C20 A:JJU501 2.4 44.0 0.9 C19 A:JJU501 2.8 45.0 0.9 CB A:ALA292 3.2 39.0 1.0 C21 A:JJU501 3.6 42.0 0.9 CD2 A:LEU382 4.0 54.9 1.0 C18 A:JJU501 4.2 45.6 0.9 CD1 A:LEU382 4.3 52.8 1.0 CD2 A:LEU369 4.4 59.1 1.0 CD2 A:LEU294 4.5 53.4 1.0 CA A:ALA292 4.7 39.1 1.0 C22 A:JJU501 4.8 42.9 0.9 CD2 A:PHE407 4.8 39.9 1.0 CG A:LEU382 4.8 53.3 1.0 CD1 A:LEU294 4.9 55.6 1.0 CG1 A:VAL240 4.9 43.4 1.0 CG A:LEU294 5.0 53.7 1.0 CB A:PHE407 5.0 42.4 1.0 C17 A:JJU501 5.0 43.6 0.9

Fluorine binding site 2 out of 6 in the Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:54.2 occ:0.90 F25 A:JJU501 0.0 54.2 0.9 C23 A:JJU501 1.3 51.5 0.9 F24 A:JJU501 2.1 54.6 0.9 F26 A:JJU501 2.2 50.1 0.9 C20 A:JJU501 2.3 44.0 0.9 C21 A:JJU501 2.8 42.0 0.9 CD2 A:LEU294 3.2 53.4 1.0 C19 A:JJU501 3.5 45.0 0.9 CB A:ALA292 3.6 39.0 1.0 CB A:PHE239 3.8 40.8 1.0 CG A:LEU294 4.1 53.7 1.0 C22 A:JJU501 4.2 42.9 0.9 CG1 A:ILE366 4.2 46.5 1.0 CG A:PHE239 4.2 42.0 1.0 CD1 A:PHE239 4.3 43.7 1.0 CD1 A:LEU294 4.6 55.6 1.0 C18 A:JJU501 4.7 45.6 0.9 CD1 A:ILE366 4.7 48.5 1.0 CA A:ALA292 4.8 39.1 1.0 CA A:PHE239 4.9 39.6 1.0 C17 A:JJU501 4.9 43.6 0.9 CG1 A:VAL240 5.0 43.4 1.0

Fluorine binding site 3 out of 6 in the Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:50.1 occ:0.90 F26 A:JJU501 0.0 50.1 0.9 C23 A:JJU501 1.4 51.5 0.9 F24 A:JJU501 2.1 54.6 0.9 F25 A:JJU501 2.2 54.2 0.9 C20 A:JJU501 2.4 44.0 0.9 C21 A:JJU501 3.2 42.0 0.9 C19 A:JJU501 3.3 45.0 0.9 CG1 A:ILE366 3.6 46.5 1.0 CD2 A:LEU369 3.8 59.1 1.0 CD2 A:PHE365 4.1 52.5 1.0 CE2 A:PHE365 4.2 54.7 1.0 CD2 A:LEU294 4.2 53.4 1.0 CE A:MET362 4.2 52.9 1.0 C22 A:JJU501 4.4 42.9 0.9 C18 A:JJU501 4.5 45.6 0.9 CD1 A:ILE366 4.5 48.5 1.0 CA A:ILE366 4.6 45.0 1.0 CD2 A:LEU382 4.6 54.9 1.0 CB A:ILE366 4.7 46.5 1.0 N A:ILE366 5.0 46.3 1.0 C17 A:JJU501 5.0 43.6 0.9

Fluorine binding site 4 out of 6 in the Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:47.9 occ:0.90 F24 B:JJU501 0.0 47.9 0.9 C23 B:JJU501 1.3 47.7 0.9 F25 B:JJU501 2.1 44.3 0.9 F26 B:JJU501 2.1 53.0 0.9 C20 B:JJU501 2.3 44.7 0.9 C19 B:JJU501 2.7 44.1 0.9 CB B:ALA292 3.3 41.3 1.0 CD2 B:LEU382 3.6 44.2 1.0 C21 B:JJU501 3.6 40.0 0.9 CD1 B:LEU382 4.1 44.7 1.0 C18 B:JJU501 4.1 41.2 0.9 CD2 B:LEU369 4.2 52.7 1.0 CD2 B:LEU294 4.4 52.8 1.0 CG B:LEU382 4.5 45.6 1.0 CD2 B:PHE407 4.6 40.8 1.0 CG1 B:VAL240 4.6 40.8 1.0 CA B:ALA292 4.7 40.9 1.0 C22 B:JJU501 4.7 37.8 0.9 C17 B:JJU501 5.0 38.1 0.9 CG B:PHE407 5.0 41.9 1.0

Fluorine binding site 5 out of 6 in the Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:44.3 occ:0.90 F25 B:JJU501 0.0 44.3 0.9 C23 B:JJU501 1.3 47.7 0.9 F26 B:JJU501 2.1 53.0 0.9 F24 B:JJU501 2.1 47.9 0.9 C20 B:JJU501 2.3 44.7 0.9 C21 B:JJU501 2.8 40.0 0.9 CD2 B:LEU294 3.3 52.8 1.0 C19 B:JJU501 3.5 44.1 0.9 CB B:PHE239 3.7 39.5 1.0 CB B:ALA292 3.8 41.3 1.0 CG B:PHE239 4.1 39.4 1.0 CD1 B:PHE239 4.1 40.3 1.0 C22 B:JJU501 4.2 37.8 0.9 CG1 B:ILE366 4.3 44.0 1.0 CD2 B:LEU369 4.6 52.7 1.0 CG B:LEU294 4.6 51.0 1.0 C18 B:JJU501 4.7 41.2 0.9 CD1 B:ILE366 4.7 40.0 1.0 CA B:PHE239 4.8 38.7 1.0 CG1 B:VAL240 4.9 40.8 1.0 CD2 B:PHE239 5.0 38.1 1.0 C17 B:JJU501 5.0 38.1 0.9

Fluorine binding site 6 out of 6 in the Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:53.0 occ:0.90 F26 B:JJU501 0.0 53.0 0.9 C23 B:JJU501 1.3 47.7 0.9 F25 B:JJU501 2.1 44.3 0.9 F24 B:JJU501 2.1 47.9 0.9 C20 B:JJU501 2.3 44.7 0.9 C21 B:JJU501 3.1 40.0 0.9 C19 B:JJU501 3.3 44.1 0.9 CD2 B:LEU369 3.4 52.7 1.0 CG1 B:ILE366 3.7 44.0 1.0 CD2 B:PHE365 3.9 46.8 1.0 CE2 B:PHE365 3.9 48.8 1.0 CD2 B:LEU382 4.3 44.2 1.0 CE B:MET362 4.3 48.1 1.0 C22 B:JJU501 4.3 37.8 0.9 CD2 B:LEU294 4.4 52.8 1.0 C18 B:JJU501 4.5 41.2 0.9 CD1 B:ILE366 4.6 40.0 1.0 CB B:ILE366 4.8 45.0 1.0 CA B:ILE366 4.8 42.9 1.0 C17 B:JJU501 4.9 38.1 0.9 CG B:LEU369 4.9 53.3 1.0

T.Heinrich, C.Peterson, R.Schneider, S.Garg, D.Schwarz, J.Gunera, A.Seshire, L.Kotzner, S.Schlesiger, D.Musil, H.Schilke, B.Doerfel, P.Diehl, P.Bopple, A.R.Lemos, P.M.F.Sousa, F.Freire, T.M.Bandeiras, E.Carswell, N.Pearson, S.Sirohi, M.Hooker, E.Trivier, R.Broome, A.Balsiger, A.Crowden, C.Dillon, D.Wienke. Optimization of Tead P-Site Binding Fragment Hit Into in Vivo Active Lead Msc-4106 . J.Med.Chem. V. 65 9206 2022.
ISSN: ISSN 0022-2623
PubMed: 35763499
DOI: 10.1021/ACS.JMEDCHEM.2C00403