Chlorine in PDB 8a0v: Crystal Structure of TEAD3 in Complex with CPD2

Protein crystallography data

The structure of Crystal Structure of TEAD3 in Complex with CPD2, PDB code: 8a0v 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) 35.87 / 2.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.094, 128.945, 156.709, 90, 90, 90
R / Rfree (%) 20.5 / 24.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of TEAD3 in Complex with CPD2 (pdb code 8a0v). 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 TEAD3 in Complex with CPD2, PDB code: 8a0v:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 8a0v

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Chlorine binding site 1 out of 6 in the Crystal Structure of TEAD3 in Complex with CPD2


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 CPD2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:51.7
occ:1.00
 CL18 A:KNE503 0.0 51.7 1.0
C17 A:KNE503 1.8 48.3 1.0
C14 A:KNE503 2.7 46.3 1.0
C16 A:KNE503 2.7 46.2 1.0
CG A:LYS274 3.1 59.9 1.0
CB A:LYS274 3.5 55.9 1.0
CG1 A:VAL415 3.7 28.8 1.0
CD A:LYS274 3.9 63.8 1.0
C9 A:KNE503 4.0 44.3 1.0
C13 A:KNE503 4.0 44.8 1.0
CE A:LYS274 4.2 67.7 1.0
CG2 A:ILE271 4.3 47.1 1.0
CG2 A:THR395 4.3 33.5 1.0
CB A:ILE271 4.5 47.3 1.0
C8 A:KNE503 4.5 43.7 1.0
CB A:VAL415 4.7 27.3 1.0
CA A:ILE271 4.8 47.7 1.0
CE2 A:PHE275 4.9 49.8 1.0

Chlorine binding site 2 out of 6 in 8a0v

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Chlorine binding site 2 out of 6 in the Crystal Structure of TEAD3 in Complex with CPD2


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 CPD2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:68.4
occ:1.00
 CL18 A:KNE504 0.0 68.4 1.0
C17 A:KNE504 1.7 68.6 1.0
C14 A:KNE504 2.7 68.8 1.0
C16 A:KNE504 2.7 68.6 1.0
O A:ASN393 3.1 37.8 1.0
C A:ASN393 3.3 37.5 1.0
N A:PHE394 3.5 36.5 1.0
CB A:PHE394 3.5 34.5 1.0
CA A:PHE394 3.5 35.4 1.0
OG A:SER337 3.6 43.4 1.0
CB A:SER337 3.7 38.6 1.0
CA A:SER337 3.7 35.6 1.0
CB A:ASN393 4.0 39.0 1.0
C9 A:KNE504 4.0 69.1 1.0
C13 A:KNE504 4.0 68.7 1.0
O A:VAL390 4.1 39.4 1.0
CD1 A:PHE394 4.1 34.3 1.0
CA A:ASN393 4.2 37.9 1.0
CG A:PHE394 4.3 34.5 1.0
CE2 A:PHE338 4.4 36.6 1.0
N A:PHE338 4.5 35.5 1.0
O A:CYS336 4.5 34.7 1.0
C8 A:KNE504 4.5 69.0 1.0
C A:SER337 4.5 35.4 1.0
CD2 A:PHE338 4.6 35.9 1.0
CZ A:PHE374 4.7 39.1 1.0
N A:ASN393 4.8 37.8 1.0
N A:SER337 4.9 34.7 1.0
C A:PHE394 5.0 35.5 1.0

Chlorine binding site 3 out of 6 in 8a0v

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Chlorine binding site 3 out of 6 in the Crystal Structure of TEAD3 in Complex with CPD2


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 CPD2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:60.4
occ:1.00
 CL18 B:KNE502 0.0 60.4 1.0
C17 B:KNE502 1.8 58.5 1.0
C14 B:KNE502 2.7 57.1 1.0
C16 B:KNE502 2.7 57.6 1.0
CG2 B:ILE271 3.7 54.0 1.0
CD2 B:LEU296 3.8 30.9 1.0
C9 B:KNE502 4.0 56.1 1.0
CG1 B:VAL266 4.0 45.0 1.0
C13 B:KNE502 4.0 56.6 1.0
C8 B:KNE502 4.5 55.9 1.0
CE B:LYS298 4.6 48.9 1.0
CG2 B:VAL266 4.8 43.7 1.0

Chlorine binding site 4 out of 6 in 8a0v

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Chlorine binding site 4 out of 6 in the Crystal Structure of TEAD3 in Complex with CPD2


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 CPD2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:68.8
occ:1.00
 CL18 B:KNE503 0.0 68.8 1.0
C17 B:KNE503 1.7 67.8 1.0
C14 B:KNE503 2.7 67.6 1.0
C16 B:KNE503 2.7 67.3 1.0
O B:ASN393 2.9 35.0 1.0
C B:ASN393 3.1 34.4 1.0
N B:PHE394 3.4 32.7 1.0
CA B:PHE394 3.5 30.9 1.0
CB B:PHE394 3.6 29.4 1.0
OG B:SER337 3.6 43.2 1.0
CB B:ASN393 3.6 38.2 1.0
CB B:SER337 3.6 38.8 1.0
CA B:SER337 3.6 36.0 1.0
O B:VAL390 3.9 30.6 1.0
CA B:ASN393 3.9 35.4 1.0
C9 B:KNE503 4.0 67.5 1.0
C13 B:KNE503 4.0 67.2 1.0
N B:PHE338 4.3 36.4 1.0
CE2 B:PHE338 4.3 36.3 1.0
C B:SER337 4.4 36.6 1.0
CD2 B:PHE338 4.5 36.0 1.0
O B:CYS336 4.5 33.1 1.0
CD1 B:PHE394 4.5 28.7 1.0
C8 B:KNE503 4.5 67.5 1.0
CG B:PHE394 4.5 28.6 1.0
N B:ASN393 4.6 34.9 1.0
CZ B:PHE338 4.8 36.0 1.0
N B:SER337 4.8 34.2 1.0
C B:PHE394 5.0 30.9 1.0

Chlorine binding site 5 out of 6 in 8a0v

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Chlorine binding site 5 out of 6 in the Crystal Structure of TEAD3 in Complex with CPD2


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 TEAD3 in Complex with CPD2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl503

b:69.4
occ:1.00
 CL18 C:KNE503 0.0 69.4 1.0
C17 C:KNE503 1.8 67.7 1.0
C14 C:KNE503 2.7 66.4 1.0
C16 C:KNE503 2.8 66.8 1.0
CG C:LYS274 2.8 75.1 1.0
CB C:LYS274 2.9 70.8 1.0
CG1 C:VAL415 3.8 26.1 1.0
CD C:LYS274 3.9 80.0 1.0
C9 C:KNE503 4.0 65.5 1.0
C13 C:KNE503 4.1 66.0 1.0
CE2 C:PHE275 4.3 70.1 1.0
CA C:LYS274 4.4 69.2 1.0
CB C:ILE271 4.4 58.8 1.0
CG2 C:THR395 4.5 31.7 1.0
C8 C:KNE503 4.5 65.5 1.0
CG2 C:ILE271 4.6 59.3 1.0
O C:ILE271 4.6 59.8 1.0
CA C:ILE271 4.7 59.1 1.0
CB C:VAL415 4.8 25.7 1.0
CE C:LYS274 4.8 83.8 1.0
CD2 C:PHE275 4.9 69.7 1.0

Chlorine binding site 6 out of 6 in 8a0v

Go back to Chlorine Binding Sites List in 8a0v
Chlorine binding site 6 out of 6 in the Crystal Structure of TEAD3 in Complex with CPD2


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 TEAD3 in Complex with CPD2 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl503

b:68.3
occ:1.00
 CL18 D:KNE503 0.0 68.3 1.0
C17 D:KNE503 1.8 67.3 1.0
C16 D:KNE503 2.7 66.7 1.0
C14 D:KNE503 2.7 66.6 1.0
C9 D:KNE503 4.0 65.9 1.0
C13 D:KNE503 4.0 66.1 1.0
CE D:LYS298 4.3 45.6 1.0
O D:HOH638 4.3 43.8 1.0
CD2 D:LEU296 4.3 28.3 1.0
CG2 D:ILE271 4.3 49.3 1.0
CG1 D:VAL266 4.5 46.2 1.0
C8 D:KNE503 4.5 65.4 1.0
NZ D:LYS298 4.7 48.1 1.0
CG2 D:VAL266 4.9 46.9 1.0

Reference:

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
Page generated: Tue Jul 30 06:24:36 2024

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