Chlorine in PDB 8a0u: Crystal Structure of TEAD3 in Complex with CPD4

The structure of Crystal Structure of TEAD3 in Complex with CPD4, PDB code: 8a0u was solved by C.Scheufler, J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.64 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.265, 128.607, 156.107, 90, 90, 90
R / Rfree (%)	21.2 / 26.8

The binding sites of Chlorine atom in the Crystal Structure of TEAD3 in Complex with CPD4 (pdb code 8a0u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of TEAD3 in Complex with CPD4, PDB code: 8a0u:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of TEAD3 in Complex with CPD4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of TEAD3 in Complex with CPD4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:32.9 occ:1.00 CL8 A:KMU502 0.0 32.9 1.0 C1 A:KMU502 1.8 29.9 1.0 C2 A:KMU502 2.7 28.3 1.0 C6 A:KMU502 2.7 28.5 1.0 C7 A:KMU502 3.1 28.5 1.0 C20 A:KMU502 3.3 28.9 1.0 C25 A:KMU502 3.4 29.9 1.0 N26 A:KMU502 3.4 29.9 1.0 CG1 A:VAL415 3.6 21.2 1.0 CD A:LYS274 3.8 33.5 1.0 CB A:ILE271 3.9 29.8 1.0 CB A:LYS274 3.9 29.8 1.0 CG2 A:ILE271 3.9 29.6 1.0 C24 A:KMU502 3.9 28.2 1.0 CE2 A:PHE275 4.0 35.9 1.0 C5 A:KMU502 4.0 27.5 1.0 C3 A:KMU502 4.0 27.6 1.0 O27 A:KMU502 4.1 30.6 1.0 CG A:LYS274 4.1 31.2 1.0 CA A:ILE271 4.2 29.7 1.0 CG2 A:THR395 4.2 18.4 1.0 C21 A:KMU502 4.4 28.3 1.0 O A:ILE271 4.4 29.9 1.0 C4 A:KMU502 4.5 27.4 1.0 CD2 A:PHE275 4.6 35.0 1.0 CB A:VAL415 4.7 20.7 1.0 CE A:LYS274 4.8 37.3 1.0 C23 A:KMU502 4.8 27.9 1.0 C A:ILE271 4.9 29.9 1.0 CZ A:PHE275 4.9 36.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of TEAD3 in Complex with CPD4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of TEAD3 in Complex with CPD4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:33.5 occ:1.00 CL8 B:KMU502 0.0 33.5 1.0 C1 B:KMU502 1.7 31.6 1.0 C6 B:KMU502 2.7 30.4 1.0 C2 B:KMU502 2.7 30.9 1.0 C7 B:KMU502 3.0 30.3 1.0 C20 B:KMU502 3.3 30.3 1.0 C25 B:KMU502 3.4 30.6 1.0 CB B:ILE271 3.7 32.6 1.0 N26 B:KMU502 3.7 30.9 1.0 CG1 B:VAL415 3.8 21.9 1.0 CG2 B:ILE271 3.8 32.4 1.0 CB B:LYS274 3.8 35.5 1.0 C24 B:KMU502 3.8 30.0 1.0 CA B:ILE271 3.9 33.2 1.0 O27 B:KMU502 4.0 30.3 1.0 CG B:LYS274 4.0 36.9 1.0 C5 B:KMU502 4.0 29.5 1.0 C3 B:KMU502 4.0 30.1 1.0 CD B:LYS274 4.0 38.9 1.0 CE2 B:PHE275 4.1 39.8 1.0 O B:ILE271 4.2 33.0 1.0 C21 B:KMU502 4.3 29.9 1.0 C4 B:KMU502 4.5 29.4 1.0 CG2 B:THR395 4.6 23.9 1.0 C B:ILE271 4.6 33.1 1.0 CD2 B:PHE275 4.6 39.0 1.0 C23 B:KMU502 4.8 29.6 1.0 CB B:VAL415 4.8 21.7 1.0 CE B:LYS274 4.9 42.6 1.0 O B:GLN270 4.9 35.2 1.0 C22 B:KMU502 5.0 29.6 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of TEAD3 in Complex with CPD4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of TEAD3 in Complex with CPD4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:41.6 occ:1.00 CL8 C:KMU502 0.0 41.6 1.0 C1 C:KMU502 1.7 41.0 1.0 C2 C:KMU502 2.7 41.0 1.0 C6 C:KMU502 2.8 40.4 1.0 C7 C:KMU502 3.2 40.1 1.0 CB C:LYS274 3.3 44.8 1.0 C25 C:KMU502 3.4 39.9 1.0 CG C:LYS274 3.5 46.4 1.0 C20 C:KMU502 3.5 39.9 1.0 CB C:ILE271 3.7 41.1 1.0 O27 C:KMU502 3.7 39.8 1.0 CG1 C:VAL415 3.8 26.5 1.0 CG2 C:ILE271 3.8 41.4 1.0 N26 C:KMU502 3.9 40.2 1.0 C3 C:KMU502 4.0 41.0 1.0 C5 C:KMU502 4.0 40.3 1.0 CE1 C:PHE275 4.1 46.9 1.0 C24 C:KMU502 4.1 40.0 1.0 CA C:ILE271 4.1 41.6 1.0 O C:ILE271 4.3 43.4 1.0 C21 C:KMU502 4.5 39.9 1.0 NZ C:LYS274 4.5 55.2 1.0 C4 C:KMU502 4.5 40.6 1.0 CD1 C:PHE275 4.5 46.3 1.0 CD C:LYS274 4.5 49.5 1.0 CA C:LYS274 4.7 45.0 1.0 C C:ILE271 4.7 42.7 1.0 CB C:VAL415 4.8 25.7 1.0 CG1 C:ILE271 5.0 41.5 1.0 C23 C:KMU502 5.0 39.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of TEAD3 in Complex with CPD4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of TEAD3 in Complex with CPD4 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl502 b:25.6 occ:1.00 CL8 D:KMU502 0.0 25.6 1.0 C1 D:KMU502 1.7 24.1 1.0 C6 D:KMU502 2.7 23.8 1.0 C2 D:KMU502 2.7 23.4 1.0 C7 D:KMU502 3.0 24.6 1.0 N26 D:KMU502 3.3 26.5 1.0 C25 D:KMU502 3.3 26.3 1.0 C20 D:KMU502 3.3 25.2 1.0 CD D:LYS274 3.5 41.5 1.0 CB D:LYS274 3.7 37.7 1.0 CG1 D:VAL415 3.8 21.5 1.0 CG D:LYS274 3.8 38.5 1.0 C24 D:KMU502 3.9 24.6 1.0 CB D:ILE271 4.0 35.0 1.0 C5 D:KMU502 4.0 22.5 1.0 O27 D:KMU502 4.0 26.7 1.0 CG2 D:ILE271 4.0 35.4 1.0 C3 D:KMU502 4.0 23.2 1.0 CA D:ILE271 4.2 35.0 1.0 CE1 D:PHE275 4.3 36.4 1.0 C21 D:KMU502 4.3 24.7 1.0 CG2 D:THR395 4.4 23.2 1.0 CE D:LYS274 4.5 44.2 1.0 C4 D:KMU502 4.5 22.6 1.0 O D:ILE271 4.5 35.2 1.0 CD1 D:PHE275 4.7 36.3 1.0 CB D:VAL415 4.8 20.6 1.0 NZ D:LYS274 4.8 45.6 1.0 C23 D:KMU502 4.9 24.6 1.0 C D:ILE271 4.9 35.9 1.0 C22 D:KMU502 5.0 24.6 1.0

P.Furet, V.Bordas, M.Le Douget, B.Salem, Y.Mesrouze, P.Imbach-Weese, H.Sellner, M.Voegtle, N.Soldermann, E.Chapeau, M.Wartmann, C.Scheufler, C.Fernandez, J.Kallen, V.Guagnano, P.Chene, T.Schmelzle. The First Class of Small Molecules Potently Disrupting the Yap-Tead Interaction By Direct Competition. Chemmedchem V. 17 00303 2022.
ISSN: ESSN 1860-7187
PubMed: 35950546
DOI: 10.1002/CMDC.202200303