Chlorine in PDB 8p0m: Crystal Structure of TEAD3 in Complex with IAG933

The structure of Crystal Structure of TEAD3 in Complex with IAG933, PDB code: 8p0m was solved by C.Scheufler, F.Villard, S.Chau, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	98.48 / 1.96
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.503, 127.236, 155.536, 90, 90, 90
R / Rfree (%)	21.4 / 22.8

The structure of Crystal Structure of TEAD3 in Complex with IAG933 also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of TEAD3 in Complex with IAG933 (pdb code 8p0m). 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 IAG933, PDB code: 8p0m:
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 IAG933


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 IAG933 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:33.1 occ:1.00 CL10 A:WCF503 0.0 33.1 1.0 C1 A:WCF503 1.8 32.5 1.0 C2 A:WCF503 2.7 31.9 1.0 C6 A:WCF503 2.7 32.6 1.0 F12 A:WCF503 2.9 31.5 1.0 C17 A:WCF503 3.1 32.9 1.0 C28 A:WCF503 3.4 35.4 1.0 C18 A:WCF503 3.4 33.9 1.0 CG A:LYS274 3.6 45.8 1.0 CB A:ILE271 3.6 38.9 1.0 CG2 A:ILE271 3.6 38.3 1.0 CB A:LYS274 3.7 44.3 1.0 N36 A:WCF503 3.7 36.6 1.0 O35 A:WCF503 3.7 35.2 1.0 CA A:ILE271 4.0 39.5 1.0 CG1 A:VAL415 4.0 24.3 1.0 C5 A:WCF503 4.0 31.9 1.0 C3 A:WCF503 4.0 31.9 1.0 C22 A:WCF503 4.1 32.8 1.0 CE1 A:PHE275 4.1 35.6 1.0 O A:ILE271 4.2 39.3 1.0 C37 A:WCF503 4.4 37.0 1.0 C19 A:WCF503 4.5 33.5 1.0 C4 A:WCF503 4.5 31.9 1.0 F27 A:WCF503 4.5 32.5 1.0 C A:ILE271 4.6 40.3 1.0 CD A:LYS274 4.7 47.2 1.0 NZ A:LYS274 4.7 48.5 1.0 CD1 A:PHE275 4.7 35.9 1.0 O A:GLN270 4.8 39.6 1.0 CG1 A:ILE271 4.9 39.8 1.0 C21 A:WCF503 4.9 33.4 1.0 CB A:VAL415 5.0 24.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of TEAD3 in Complex with IAG933


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 IAG933 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:34.2 occ:1.00 CL10 B:WCF503 0.0 34.2 1.0 C1 B:WCF503 1.7 33.9 1.0 C2 B:WCF503 2.7 33.7 1.0 C6 B:WCF503 2.7 33.5 1.0 F12 B:WCF503 2.9 35.0 1.0 C17 B:WCF503 3.1 34.5 1.0 C28 B:WCF503 3.4 36.0 1.0 C18 B:WCF503 3.4 35.0 1.0 CB B:ILE271 3.6 35.8 1.0 CG B:LYS274 3.6 44.6 1.0 CB B:LYS274 3.7 42.2 1.0 O35 B:WCF503 3.7 36.7 1.0 N36 B:WCF503 3.7 36.5 1.0 CG2 B:ILE271 3.7 36.2 1.0 CG1 B:VAL415 3.9 23.5 1.0 CA B:ILE271 4.0 36.7 1.0 C22 B:WCF503 4.0 34.9 1.0 C5 B:WCF503 4.0 32.2 1.0 C3 B:WCF503 4.0 32.7 1.0 CE1 B:PHE275 4.1 34.9 1.0 O B:ILE271 4.2 38.5 1.0 C19 B:WCF503 4.4 34.8 1.0 F27 B:WCF503 4.4 35.2 1.0 C37 B:WCF503 4.5 36.5 1.0 C4 B:WCF503 4.5 32.2 1.0 C B:ILE271 4.6 38.2 1.0 CD1 B:PHE275 4.8 35.0 1.0 CD B:LYS274 4.8 47.5 1.0 O B:GLN270 4.8 38.8 1.0 NZ B:LYS274 4.9 54.6 1.0 C21 B:WCF503 4.9 35.3 1.0 CB B:VAL415 4.9 23.1 1.0 CG1 B:ILE271 5.0 35.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of TEAD3 in Complex with IAG933


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 IAG933 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:32.5 occ:1.00 CL10 C:WCF502 0.0 32.5 1.0 C1 C:WCF502 1.7 31.9 1.0 C2 C:WCF502 2.7 31.1 1.0 C6 C:WCF502 2.7 32.0 1.0 F12 C:WCF502 2.9 30.6 1.0 C17 C:WCF502 3.1 33.1 1.0 CB C:ILE271 3.4 33.7 1.0 C18 C:WCF502 3.5 33.7 1.0 C28 C:WCF502 3.5 33.4 1.0 CG2 C:ILE271 3.6 34.4 1.0 CB C:LYS274 3.6 38.9 1.0 CG C:LYS274 3.7 42.4 1.0 CA C:ILE271 3.9 33.7 1.0 O35 C:WCF502 3.9 33.1 1.0 CG1 C:VAL415 3.9 25.2 1.0 C22 C:WCF502 4.0 33.9 1.0 CE1 C:PHE275 4.0 34.8 1.0 N36 C:WCF502 4.0 33.8 1.0 C3 C:WCF502 4.0 31.1 1.0 C5 C:WCF502 4.0 31.9 1.0 O C:ILE271 4.1 33.8 1.0 F27 C:WCF502 4.4 34.0 1.0 C19 C:WCF502 4.5 33.7 1.0 C4 C:WCF502 4.5 31.3 1.0 C C:ILE271 4.5 33.8 1.0 CD1 C:PHE275 4.5 34.8 1.0 CG1 C:ILE271 4.6 33.8 1.0 C37 C:WCF502 4.8 33.7 1.0 CD C:LYS274 4.8 47.1 1.0 C21 C:WCF502 4.9 34.8 1.0 CB C:VAL415 4.9 25.0 1.0 CD1 C:ILE271 4.9 34.9 1.0 CA C:LYS274 5.0 37.3 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of TEAD3 in Complex with IAG933


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 IAG933 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl503 b:37.1 occ:1.00 CL10 D:WCF503 0.0 37.1 1.0 C1 D:WCF503 1.8 33.9 1.0 C2 D:WCF503 2.7 32.4 1.0 C6 D:WCF503 2.7 32.6 1.0 F12 D:WCF503 2.9 32.6 1.0 C17 D:WCF503 3.1 32.8 1.0 C18 D:WCF503 3.3 33.6 1.0 C28 D:WCF503 3.4 34.7 1.0 CB D:LYS274 3.6 50.4 1.0 CG D:LYS274 3.6 53.8 1.0 O35 D:WCF503 3.6 34.6 1.0 CB D:ILE271 3.7 40.2 1.0 CG2 D:ILE271 3.8 40.2 1.0 N36 D:WCF503 4.0 35.5 1.0 C22 D:WCF503 4.0 32.8 1.0 C5 D:WCF503 4.0 31.6 1.0 CA D:ILE271 4.0 41.0 1.0 CG1 D:VAL415 4.0 24.3 1.0 C3 D:WCF503 4.0 31.4 1.0 CE1 D:PHE275 4.1 43.4 1.0 O D:ILE271 4.2 41.9 1.0 C19 D:WCF503 4.4 33.2 1.0 F27 D:WCF503 4.5 32.2 1.0 C4 D:WCF503 4.5 31.3 1.0 CD1 D:PHE275 4.5 43.3 1.0 C D:ILE271 4.7 42.5 1.0 C37 D:WCF503 4.7 35.5 1.0 CD D:LYS274 4.8 57.8 1.0 NZ D:LYS274 4.9 64.5 1.0 C21 D:WCF503 4.9 33.4 1.0 O D:GLN270 4.9 42.9 1.0 CA D:LYS274 4.9 48.4 1.0 CG1 D:ILE271 5.0 39.9 1.0

E.A.Chapeau, L.Sansregret, G.G.Galli, P.Chene, M.Wartmann, T.P.Mourikis, P.Jaaks, S.Baltschukat, I.A.M.Barbosa, D.Bauer, S.M.Brachmann, C.Delaunay, C.Estadieu, J.E.Faris, P.Furet, S.Harlfinger, A.Hueber, E.Jimenez Nunez, D.P.Kodack, E.Mandon, T.Martin, Y.Mesrouze, V.Romanet, C.Scheufler, H.Sellner, C.Stamm, D.Sterker, L.Tordella, F.Hofmann, N.Soldermann, T.Schmelzle. Direct and Selective Pharmacological Disruption of the Yap–Tead Interface By IAG933 Inhibits Hippo-Dependent and Ras–Mapk-Altered Cancers Nat Cancer 2024.
ISSN: ESSN 2662-1347
DOI: 10.1038/S43018-024-00754-9