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

Protein crystallography data

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

Other elements in 8p0m:

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

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of TEAD3 in Complex with IAG933, PDB code: 8p0m:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8p0m

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Fluorine binding site 1 out of 8 in the Crystal Structure of TEAD3 in Complex with IAG933


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F503

b:31.5
occ:1.00
 F12 A:WCF503 0.0 31.5 1.0
C2 A:WCF503 1.3 31.9 1.0
C1 A:WCF503 2.3 32.5 1.0
C3 A:WCF503 2.3 31.9 1.0
CL10 A:WCF503 2.9 33.1 1.0
CG2 A:THR395 3.1 27.9 1.0
CB A:LYS274 3.3 44.3 1.0
CG A:LYS274 3.3 45.8 1.0
CG1 A:VAL415 3.5 24.3 1.0
C4 A:WCF503 3.6 31.9 1.0
C6 A:WCF503 3.6 32.6 1.0
CD A:LYS274 3.6 47.2 1.0
O A:GLU392 3.8 31.9 0.5
O A:GLU392 3.9 31.9 0.5
NZ A:LYS274 4.0 48.5 1.0
C5 A:WCF503 4.1 31.9 1.0
CB A:VAL415 4.2 24.0 1.0
O A:HOH605 4.2 27.4 1.0
CE A:LYS274 4.4 49.0 1.0
O A:PHE394 4.6 30.8 1.0
CE1 A:PHE275 4.6 35.6 1.0
CB A:THR395 4.6 27.9 1.0
O35 A:WCF503 4.8 35.2 1.0
CA A:LYS274 4.8 43.7 1.0
O7 A:WCF503 4.8 31.2 1.0
C A:GLU392 4.8 32.0 0.5
C A:GLU392 4.9 32.1 0.5
C17 A:WCF503 4.9 32.9 1.0
O A:LYS274 4.9 43.9 1.0

Fluorine binding site 2 out of 8 in 8p0m

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Fluorine binding site 2 out of 8 in the Crystal Structure of TEAD3 in Complex with IAG933


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of TEAD3 in Complex with IAG933 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:32.5
occ:1.00
 F27 A:WCF503 0.0 32.5 1.0
C22 A:WCF503 1.3 32.8 1.0
C21 A:WCF503 2.3 33.4 1.0
C17 A:WCF503 2.4 32.9 1.0
O23 A:WCF503 2.6 33.8 1.0
C6 A:WCF503 2.8 32.6 1.0
C5 A:WCF503 3.1 31.9 1.0
CE A:LYS298 3.2 34.2 1.0
C9 A:WCF503 3.3 31.4 1.0
N20 A:WCF503 3.6 33.4 1.0
CG2 A:VAL415 3.6 23.7 1.0
C18 A:WCF503 3.7 33.9 1.0
C1 A:WCF503 3.8 32.5 1.0
O A:HOH668 4.0 39.0 1.0
CG A:LYS298 4.0 29.8 1.0
C24 A:WCF503 4.1 34.3 1.0
C19 A:WCF503 4.1 33.5 1.0
NZ A:LYS298 4.1 34.7 1.0
CD A:LYS298 4.1 31.8 1.0
C4 A:WCF503 4.3 31.9 1.0
CD2 A:LEU296 4.3 26.2 1.0
C8 A:WCF503 4.4 31.3 1.0
C29 A:WCF503 4.5 30.1 1.0
CL10 A:WCF503 4.5 33.1 1.0
CB A:VAL415 4.6 24.0 1.0
C30 A:WCF503 4.7 29.4 1.0
C25 A:WCF503 4.7 35.0 1.0
O26 A:WCF503 4.7 35.2 1.0
CG1 A:VAL415 4.7 24.3 1.0
C2 A:WCF503 4.8 31.9 1.0
C34 A:WCF503 4.9 29.6 1.0
CD1 A:LEU296 4.9 26.6 1.0
C28 A:WCF503 5.0 35.4 1.0
O7 A:WCF503 5.0 31.2 1.0
C3 A:WCF503 5.0 31.9 1.0

Fluorine binding site 3 out of 8 in 8p0m

Go back to Fluorine Binding Sites List in 8p0m
Fluorine binding site 3 out of 8 in the Crystal Structure of TEAD3 in Complex with IAG933


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of TEAD3 in Complex with IAG933 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:35.0
occ:1.00
 F12 B:WCF503 0.0 35.0 1.0
C2 B:WCF503 1.3 33.7 1.0
C1 B:WCF503 2.3 33.9 1.0
C3 B:WCF503 2.4 32.7 1.0
CL10 B:WCF503 2.9 34.2 1.0
CG2 B:THR395 3.1 26.7 1.0
CB B:LYS274 3.3 42.2 1.0
CG B:LYS274 3.3 44.6 1.0
CG1 B:VAL415 3.5 23.5 1.0
CD B:LYS274 3.6 47.5 1.0
C4 B:WCF503 3.6 32.2 1.0
C6 B:WCF503 3.6 33.5 1.0
O B:GLU392 3.9 30.6 1.0
NZ B:LYS274 3.9 54.6 1.0
O B:HOH609 4.0 22.9 1.0
C5 B:WCF503 4.1 32.2 1.0
CB B:VAL415 4.1 23.1 1.0
CE B:LYS274 4.4 51.4 1.0
CE1 B:PHE275 4.5 34.9 1.0
CB B:THR395 4.6 26.3 1.0
CA B:LYS274 4.7 40.7 1.0
O B:PHE394 4.8 27.6 1.0
O35 B:WCF503 4.8 36.7 1.0
O7 B:WCF503 4.8 31.8 1.0
C17 B:WCF503 4.9 34.5 1.0
O B:LYS274 4.9 39.5 1.0
C B:GLU392 4.9 30.3 1.0
CZ B:PHE275 5.0 34.6 1.0

Fluorine binding site 4 out of 8 in 8p0m

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Fluorine binding site 4 out of 8 in the Crystal Structure of TEAD3 in Complex with IAG933


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of TEAD3 in Complex with IAG933 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:35.2
occ:1.00
 F27 B:WCF503 0.0 35.2 1.0
C22 B:WCF503 1.3 34.9 1.0
C21 B:WCF503 2.3 35.3 1.0
C17 B:WCF503 2.4 34.5 1.0
O23 B:WCF503 2.7 35.8 1.0
C6 B:WCF503 2.8 33.5 1.0
C5 B:WCF503 3.2 32.2 1.0
CE B:LYS298 3.2 32.9 1.0
C9 B:WCF503 3.3 32.0 1.0
N20 B:WCF503 3.6 34.9 1.0
CG2 B:VAL415 3.6 22.1 1.0
C18 B:WCF503 3.6 35.0 1.0
C1 B:WCF503 3.8 33.9 1.0
CG B:LYS298 4.0 28.0 1.0
O B:HOH674 4.0 43.1 1.0
C19 B:WCF503 4.1 34.8 1.0
C24 B:WCF503 4.1 35.6 1.0
NZ B:LYS298 4.1 34.8 1.0
CD B:LYS298 4.1 29.8 1.0
C4 B:WCF503 4.3 32.2 1.0
CD2 B:LEU296 4.3 25.2 1.0
CL10 B:WCF503 4.4 34.2 1.0
CB B:VAL415 4.5 23.1 1.0
C8 B:WCF503 4.5 31.5 1.0
C29 B:WCF503 4.5 29.9 1.0
CG1 B:VAL415 4.6 23.5 1.0
C25 B:WCF503 4.7 36.0 1.0
C2 B:WCF503 4.8 33.7 1.0
C30 B:WCF503 4.8 29.1 1.0
O26 B:WCF503 4.8 36.2 1.0
CD1 B:LEU296 4.9 24.7 1.0
C34 B:WCF503 4.9 29.5 1.0
C28 B:WCF503 4.9 36.0 1.0
C3 B:WCF503 5.0 32.7 1.0

Fluorine binding site 5 out of 8 in 8p0m

Go back to Fluorine Binding Sites List in 8p0m
Fluorine binding site 5 out of 8 in the Crystal Structure of TEAD3 in Complex with IAG933


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of TEAD3 in Complex with IAG933 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F502

b:30.6
occ:1.00
 F12 C:WCF502 0.0 30.6 1.0
C2 C:WCF502 1.3 31.1 1.0
C3 C:WCF502 2.4 31.1 1.0
C1 C:WCF502 2.4 31.9 1.0
CL10 C:WCF502 2.9 32.5 1.0
CB C:LYS274 3.1 38.9 1.0
CG1 C:VAL415 3.3 25.2 1.0
CG C:LYS274 3.4 42.4 1.0
CG2 C:THR395 3.4 26.8 1.0
C4 C:WCF502 3.6 31.3 1.0
CD C:LYS274 3.6 47.1 1.0
C6 C:WCF502 3.7 32.0 1.0
CB C:VAL415 4.0 25.0 1.0
C5 C:WCF502 4.1 31.9 1.0
O C:GLU392 4.1 34.7 1.0
O C:HOH605 4.1 25.2 1.0
CE1 C:PHE275 4.2 34.8 1.0
CA C:LYS274 4.6 37.3 1.0
O C:LYS274 4.7 37.1 1.0
NZ C:LYS274 4.7 54.6 1.0
CE C:LYS274 4.7 51.5 1.0
O7 C:WCF502 4.8 32.0 1.0
CZ C:PHE275 4.8 34.5 1.0
CB C:THR395 4.9 25.9 1.0
CD1 C:PHE275 4.9 34.8 1.0
O35 C:WCF502 4.9 33.1 1.0
C17 C:WCF502 4.9 33.1 1.0
C C:LYS274 4.9 37.3 1.0
O C:PHE394 5.0 28.6 1.0

Fluorine binding site 6 out of 8 in 8p0m

Go back to Fluorine Binding Sites List in 8p0m
Fluorine binding site 6 out of 8 in the Crystal Structure of TEAD3 in Complex with IAG933


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of TEAD3 in Complex with IAG933 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F502

b:34.0
occ:1.00
 F27 C:WCF502 0.0 34.0 1.0
C22 C:WCF502 1.3 33.9 1.0
C17 C:WCF502 2.4 33.1 1.0
C21 C:WCF502 2.4 34.8 1.0
O23 C:WCF502 2.7 36.5 1.0
C6 C:WCF502 2.8 32.0 1.0
CE C:LYS298 3.0 35.7 1.0
C5 C:WCF502 3.2 31.9 1.0
C9 C:WCF502 3.4 32.3 1.0
N20 C:WCF502 3.6 34.0 1.0
CG2 C:VAL415 3.6 24.3 1.0
C18 C:WCF502 3.7 33.7 1.0
CG C:LYS298 3.7 30.1 1.0
C1 C:WCF502 3.8 31.9 1.0
CD C:LYS298 3.9 32.3 1.0
NZ C:LYS298 4.0 37.1 1.0
C19 C:WCF502 4.1 33.7 1.0
O C:HOH655 4.1 38.5 1.0
C24 C:WCF502 4.2 37.3 1.0
C4 C:WCF502 4.3 31.3 1.0
CD2 C:LEU296 4.3 27.1 1.0
CL10 C:WCF502 4.4 32.5 1.0
C29 C:WCF502 4.5 31.5 1.0
C8 C:WCF502 4.5 32.2 1.0
CB C:VAL415 4.6 25.0 1.0
C30 C:WCF502 4.7 30.9 1.0
C2 C:WCF502 4.7 31.1 1.0
O26 C:WCF502 4.7 38.8 1.0
CD1 C:LEU296 4.8 26.7 1.0
C34 C:WCF502 4.8 31.1 1.0
CG1 C:VAL415 4.9 25.2 1.0
C25 C:WCF502 4.9 38.1 1.0
C28 C:WCF502 5.0 33.4 1.0
C3 C:WCF502 5.0 31.1 1.0

Fluorine binding site 7 out of 8 in 8p0m

Go back to Fluorine Binding Sites List in 8p0m
Fluorine binding site 7 out of 8 in the Crystal Structure of TEAD3 in Complex with IAG933


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of TEAD3 in Complex with IAG933 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:32.6
occ:1.00
 F12 D:WCF503 0.0 32.6 1.0
C2 D:WCF503 1.3 32.4 1.0
C3 D:WCF503 2.3 31.4 1.0
C1 D:WCF503 2.3 33.9 1.0
CL10 D:WCF503 2.9 37.1 1.0
CG2 D:THR395 3.3 30.7 1.0
CB D:LYS274 3.5 50.4 1.0
CG D:LYS274 3.5 53.8 1.0
C4 D:WCF503 3.6 31.3 1.0
CG1 D:VAL415 3.6 24.3 1.0
C6 D:WCF503 3.6 32.6 1.0
O D:GLU392 3.7 34.2 1.0
CD D:LYS274 3.8 57.8 1.0
C5 D:WCF503 4.1 31.6 1.0
NZ D:LYS274 4.1 64.5 1.0
CB D:VAL415 4.2 23.2 1.0
O D:HOH601 4.2 31.2 1.0
O D:PHE394 4.3 33.7 1.0
CE1 D:PHE275 4.6 43.4 1.0
CE D:LYS274 4.6 62.0 1.0
C D:GLU392 4.7 34.0 1.0
O7 D:WCF503 4.7 31.2 1.0
O35 D:WCF503 4.7 34.6 1.0
CB D:THR395 4.7 30.3 1.0
C17 D:WCF503 4.9 32.8 1.0
CA D:LYS274 4.9 48.4 1.0

Fluorine binding site 8 out of 8 in 8p0m

Go back to Fluorine Binding Sites List in 8p0m
Fluorine binding site 8 out of 8 in the Crystal Structure of TEAD3 in Complex with IAG933


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of TEAD3 in Complex with IAG933 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:32.2
occ:1.00
 F27 D:WCF503 0.0 32.2 1.0
C22 D:WCF503 1.3 32.8 1.0
C21 D:WCF503 2.3 33.4 1.0
C17 D:WCF503 2.4 32.8 1.0
O23 D:WCF503 2.7 34.5 1.0
C6 D:WCF503 2.8 32.6 1.0
C5 D:WCF503 3.1 31.6 1.0
C9 D:WCF503 3.2 30.7 1.0
CG2 D:VAL415 3.4 22.6 1.0
N20 D:WCF503 3.6 32.9 1.0
C18 D:WCF503 3.6 33.6 1.0
C1 D:WCF503 3.8 33.9 1.0
CG D:LYS298 3.8 28.0 1.0
CD D:LYS298 4.0 29.9 1.0
C19 D:WCF503 4.0 33.2 1.0
CD2 D:LEU296 4.1 25.6 1.0
C24 D:WCF503 4.1 35.4 1.0
C4 D:WCF503 4.2 31.3 1.0
CB D:VAL415 4.3 23.2 1.0
C8 D:WCF503 4.5 30.4 1.0
CG1 D:VAL415 4.5 24.3 1.0
CL10 D:WCF503 4.5 37.1 1.0
CD1 D:LEU296 4.5 25.7 1.0
CE D:LYS298 4.7 33.8 1.0
C29 D:WCF503 4.7 29.2 1.0
C2 D:WCF503 4.8 32.4 1.0
CG D:LEU296 4.8 25.5 1.0
C30 D:WCF503 4.8 28.4 1.0
C25 D:WCF503 4.8 36.2 1.0
C28 D:WCF503 4.9 34.7 1.0
O7 D:WCF503 5.0 31.2 1.0
CG2 D:ILE271 5.0 40.2 1.0
C3 D:WCF503 5.0 31.4 1.0

Reference:

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
Page generated: Fri Aug 2 21:42:29 2024

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