Chlorine in PDB 8caa: Crystal Structure of TEAD4 in Complex with Ytp-13

The structure of Crystal Structure of TEAD4 in Complex with Ytp-13, PDB code: 8caa 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)	19.44 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.729, 89.397, 135.473, 90, 90, 90
R / Rfree (%)	21.3 / 23.7

The structure of Crystal Structure of TEAD4 in Complex with Ytp-13 also contains other interesting chemical elements:

Fluorine

(F)

14 atoms

The binding sites of Chlorine atom in the Crystal Structure of TEAD4 in Complex with Ytp-13 (pdb code 8caa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of TEAD4 in Complex with Ytp-13, PDB code: 8caa:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of TEAD4 in Complex with Ytp-13


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 TEAD4 in Complex with Ytp-13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:32.4 occ:1.00 CL18 A:U3F501 0.0 32.4 1.0 C1 A:U3F501 1.8 30.8 1.0 C2 A:U3F501 2.7 30.3 1.0 C6 A:U3F501 2.8 29.9 1.0 F31 A:U3F501 2.9 30.4 1.0 C17 A:U3F501 3.1 29.5 1.0 C24 A:U3F501 3.4 28.6 1.0 C23 A:U3F501 3.5 29.1 1.0 CG2 A:ILE270 3.5 26.8 1.0 N27 A:U3F501 3.6 28.6 1.0 CG A:LYS273 3.6 35.5 1.0 CB A:LYS273 3.6 31.9 1.0 CB A:ILE270 3.7 26.5 1.0 CG1 A:VAL414 3.8 19.4 1.0 C5 A:U3F501 4.0 29.6 1.0 C3 A:U3F501 4.0 30.1 1.0 O26 A:U3F501 4.0 28.6 1.0 C19 A:U3F501 4.0 30.2 1.0 CA A:ILE270 4.1 27.8 1.0 CE2 A:PHE274 4.3 30.3 1.0 O A:ILE270 4.4 28.9 1.0 C22 A:U3F501 4.5 29.4 1.0 F25 A:U3F501 4.5 30.0 1.0 C4 A:U3F501 4.5 29.9 1.0 CD A:LYS273 4.6 41.1 1.0 CG2 A:THR394 4.8 23.4 1.0 C A:ILE270 4.8 28.8 1.0 CB A:VAL414 4.8 18.9 1.0 O A:GLN269 4.9 30.2 1.0 NZ A:LYS273 4.9 50.0 1.0 C20 A:U3F501 5.0 30.7 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of TEAD4 in Complex with Ytp-13


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 TEAD4 in Complex with Ytp-13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:43.3 occ:1.00 CL11 A:U3O502 0.0 43.3 1.0 C6 A:U3O502 1.7 40.4 1.0 C1 A:U3O502 2.7 39.7 1.0 C5 A:U3O502 2.7 38.9 1.0 O12 A:U3O502 2.9 37.1 1.0 CD2 A:PHE247 3.1 23.3 1.0 CG A:PHE247 3.3 22.8 1.0 CB A:PHE247 3.3 22.2 1.0 CD1 A:ILE374 3.6 26.9 1.0 CB A:ALA231 3.6 21.1 1.0 CE2 A:PHE247 3.9 24.1 1.0 C2 A:U3O502 4.0 39.7 1.0 C4 A:U3O502 4.0 39.0 1.0 CD1 A:PHE247 4.2 23.5 1.0 C13 A:U3O502 4.3 35.6 1.0 CD2 A:LEU366 4.3 30.5 1.0 C3 A:U3O502 4.5 39.4 1.0 C A:ALA231 4.7 21.3 1.0 CG1 A:ILE374 4.7 26.9 1.0 CA A:ALA231 4.7 21.6 1.0 CZ A:PHE247 4.7 24.0 1.0 CA A:PHE247 4.8 22.8 1.0 O A:ALA231 4.8 21.0 1.0 CE1 A:PHE247 4.8 23.8 1.0 CE A:MET370 4.9 46.0 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of TEAD4 in Complex with Ytp-13


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 TEAD4 in Complex with Ytp-13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:35.4 occ:1.00 CL25 A:U3O502 0.0 35.4 1.0 C16 A:U3O502 1.8 35.0 1.0 C15 A:U3O502 2.7 35.4 1.0 C17 A:U3O502 2.8 34.4 1.0 S19 A:U3O502 3.0 36.8 1.0 CE2 A:TYR413 3.2 21.1 1.0 CD2 A:TYR413 3.5 20.1 1.0 CZ A:TYR413 3.6 21.3 1.0 CZ A:PHE229 3.6 30.5 1.0 CE1 A:PHE229 3.8 31.2 1.0 CG2 A:ILE395 3.8 23.4 1.0 C14 A:U3O502 4.0 35.1 1.0 C18 A:U3O502 4.0 34.8 1.0 OH A:TYR413 4.1 21.9 1.0 CG A:TYR413 4.1 19.3 1.0 CE1 A:TYR413 4.2 21.0 1.0 OE1 A:GLN397 4.3 32.5 1.0 CD1 A:TYR413 4.4 20.3 1.0 CE2 A:PHE229 4.4 30.6 1.0 C13 A:U3O502 4.5 35.6 1.0 CB A:ILE395 4.6 23.0 1.0 CD1 A:ILE395 4.6 22.7 1.0 C20 A:U3O502 4.8 38.2 1.0 CD1 A:PHE229 4.8 30.2 1.0 CB A:GLN397 4.9 20.6 1.0 OG1 A:THR332 5.0 34.9 1.0 CG2 A:THR332 5.0 32.1 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of TEAD4 in Complex with Ytp-13


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 TEAD4 in Complex with Ytp-13 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:31.0 occ:1.00 CL18 B:U3F501 0.0 31.0 1.0 C1 B:U3F501 1.7 30.5 1.0 C2 B:U3F501 2.7 30.4 1.0 C6 B:U3F501 2.7 30.2 1.0 F31 B:U3F501 2.9 30.8 1.0 C17 B:U3F501 3.1 30.3 1.0 C24 B:U3F501 3.4 29.1 1.0 C23 B:U3F501 3.4 29.9 1.0 CG2 B:ILE270 3.5 25.3 1.0 CG B:LYS273 3.5 36.0 1.0 CB B:ILE270 3.6 24.8 1.0 CB B:LYS273 3.6 31.1 1.0 N27 B:U3F501 3.7 28.1 1.0 O26 B:U3F501 3.8 29.2 1.0 CG1 B:VAL414 3.9 19.8 1.0 CA B:ILE270 4.0 24.8 1.0 C5 B:U3F501 4.0 30.2 1.0 C19 B:U3F501 4.0 30.7 1.0 C3 B:U3F501 4.0 30.1 1.0 O B:ILE270 4.3 25.1 1.0 CE2 B:PHE274 4.4 23.9 1.0 C22 B:U3F501 4.4 30.5 1.0 F25 B:U3F501 4.5 29.7 1.0 C4 B:U3F501 4.5 30.2 1.0 CD B:LYS273 4.5 42.2 1.0 C B:ILE270 4.7 24.9 1.0 O B:GLN269 4.8 25.2 1.0 NZ B:LYS273 4.8 50.0 1.0 CB B:VAL414 4.9 19.7 1.0 C20 B:U3F501 4.9 32.0 1.0 CG2 B:THR394 4.9 19.4 1.0 CG1 B:ILE270 5.0 24.0 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of TEAD4 in Complex with Ytp-13


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of TEAD4 in Complex with Ytp-13 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:44.6 occ:1.00 CL11 B:U3O502 0.0 44.6 1.0 C6 B:U3O502 1.7 41.5 1.0 C1 B:U3O502 2.7 41.1 1.0 C5 B:U3O502 2.7 39.5 1.0 O12 B:U3O502 2.9 37.0 1.0 CD2 B:PHE247 3.2 21.7 1.0 CB B:PHE247 3.4 22.2 1.0 CG B:PHE247 3.4 21.9 1.0 CD1 B:ILE374 3.5 27.0 1.0 CB B:ALA231 3.6 22.8 1.0 C2 B:U3O502 4.0 41.1 1.0 C4 B:U3O502 4.0 39.8 1.0 CE2 B:PHE247 4.0 21.8 1.0 CD2 B:LEU366 4.2 29.1 1.0 CD1 B:PHE247 4.3 21.9 1.0 C13 B:U3O502 4.3 35.0 1.0 C3 B:U3O502 4.5 40.2 1.0 CG1 B:ILE374 4.5 25.9 1.0 C B:ALA231 4.7 22.0 1.0 CA B:ALA231 4.7 22.1 1.0 CE B:MET370 4.7 35.7 1.0 CZ B:PHE247 4.8 21.3 1.0 CA B:PHE247 4.9 23.2 1.0 O B:ALA231 4.9 21.6 1.0 CE1 B:PHE247 4.9 21.7 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of TEAD4 in Complex with Ytp-13


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of TEAD4 in Complex with Ytp-13 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:36.7 occ:1.00 CL25 B:U3O502 0.0 36.7 1.0 C16 B:U3O502 1.7 35.1 1.0 C15 B:U3O502 2.7 34.0 1.0 C17 B:U3O502 2.7 34.2 1.0 S19 B:U3O502 3.0 33.5 1.0 CE2 B:TYR413 3.2 18.0 1.0 CD2 B:TYR413 3.5 17.2 1.0 CZ B:PHE229 3.5 28.6 1.0 CZ B:TYR413 3.6 19.6 1.0 CE1 B:PHE229 3.7 29.3 1.0 CG2 B:ILE395 3.8 18.7 1.0 C14 B:U3O502 4.0 33.9 1.0 C18 B:U3O502 4.0 34.3 1.0 OH B:TYR413 4.1 20.6 1.0 CG B:TYR413 4.1 16.4 1.0 CE1 B:TYR413 4.2 18.4 1.0 CE2 B:PHE229 4.3 28.3 1.0 OE1 B:GLN397 4.3 34.6 1.0 CD1 B:TYR413 4.4 17.2 1.0 C13 B:U3O502 4.5 35.0 1.0 CB B:ILE395 4.6 18.2 1.0 CD1 B:ILE395 4.6 19.5 1.0 CD1 B:PHE229 4.7 28.5 1.0 C20 B:U3O502 4.7 34.6 1.0 CG2 B:THR332 4.7 29.8 1.0 CB B:TYR413 5.0 16.9 1.0

H.Sellner, E.Chapeau, P.Furet, M.Voegtle, B.Salem, M.Le Douget, V.Bordas, J.M.Groell, A.L.Le Goff, C.Rouzet, T.Wietlisbach, T.Zimmermann, J.Mckenna, C.Brocklehurst, P.Chene, M.Wartmann, C.Scheufler, J.Kallen, G.Williams, S.Harlfinger, M.Traebert, B.Dumotier, T.Schmelzle, N.Soldermann. Optimization of A Class of Dihydrobenzofurane Analogs Toward Orally Efficacious Yap-Tead Protein-Protein Interaction Inhibitors. Chemmedchem 00051 2023.
ISSN: ESSN 1860-7187
PubMed: 36988034
DOI: 10.1002/CMDC.202300051