Fluorine in PDB 7t2k: Crystal Structure of TEAD2 in A Covalent Complex with Ted-661

The structure of Crystal Structure of TEAD2 in A Covalent Complex with Ted-661, PDB code: 7t2k was solved by K.Bum-Erdene, G.Gonzalez-Gutierrez, S.O.Meroueh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.16 / 2.34
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	121.91, 61.272, 79.738, 90, 117.46, 90
R / Rfree (%)	23.3 / 28.6

The binding sites of Fluorine atom in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-661 (pdb code 7t2k). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-661, PDB code: 7t2k:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-661


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 TEAD2 in A Covalent Complex with Ted-661 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:99.1 occ:1.00 F B:ED0501 0.0 99.1 1.0 C8 B:ED0501 1.3 90.7 1.0 F1 B:ED0501 2.2 92.1 1.0 F2 B:ED0501 2.2 96.5 1.0 C7 B:ED0501 2.3 79.9 1.0 N2 B:ED0501 2.5 75.4 1.0 C6 B:ED0501 2.8 74.4 1.0 CE B:MET379 3.1 25.6 1.0 SD B:MET379 3.4 27.3 1.0 C9 B:ED0501 3.5 79.1 1.0 CG B:MET379 3.5 48.8 1.0 C1 B:ED0501 3.5 79.8 1.0 C5 B:ED0501 3.5 79.7 1.0 CB B:LEU383 3.8 33.4 1.0 C4 B:ED0501 3.9 94.7 1.0 CD1 B:LEU383 4.0 51.0 1.0 C12 B:ED0501 4.1 76.0 1.0 CB B:ALA235 4.3 27.3 1.0 CG B:LEU383 4.4 52.6 1.0 CG2 B:VAL329 4.4 15.6 1.0 C10 B:ED0501 4.6 79.8 1.0 CD2 B:LEU383 4.7 57.1 1.0 C13 B:ED0501 4.8 67.5 1.0 C11 B:ED0501 4.9 77.6 1.0 N1 B:ED0501 4.9 70.1 1.0 CB B:MET379 5.0 34.0 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-661


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 TEAD2 in A Covalent Complex with Ted-661 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:92.1 occ:1.00 F1 B:ED0501 0.0 92.1 1.0 C8 B:ED0501 1.3 90.7 1.0 F2 B:ED0501 2.1 96.5 1.0 F B:ED0501 2.2 99.1 1.0 C7 B:ED0501 2.2 79.9 1.0 C6 B:ED0501 3.0 74.4 1.0 N2 B:ED0501 3.0 75.4 1.0 CD2 B:LEU383 3.0 57.1 1.0 CD1 B:LEU383 3.0 51.0 1.0 C9 B:ED0501 3.1 79.1 1.0 CG B:LEU383 3.2 52.6 1.0 CB B:LEU383 3.3 33.4 1.0 C5 B:ED0501 4.1 79.7 1.0 C12 B:ED0501 4.2 76.0 1.0 CD1 B:ILE408 4.2 18.4 1.0 C10 B:ED0501 4.3 79.8 1.0 C1 B:ED0501 4.4 79.8 1.0 CZ B:PHE406 4.4 36.1 1.0 CA B:LEU383 4.5 30.3 1.0 C4 B:ED0501 4.6 94.7 1.0 C11 B:ED0501 4.7 77.6 1.0 O B:LEU383 4.8 24.7 1.0 SD B:MET379 4.9 27.3 1.0 C B:LEU383 4.9 35.0 1.0 CE B:MET379 5.0 25.6 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-661


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 TEAD2 in A Covalent Complex with Ted-661 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:96.5 occ:1.00 F2 B:ED0501 0.0 96.5 1.0 C8 B:ED0501 1.3 90.7 1.0 F1 B:ED0501 2.1 92.1 1.0 F B:ED0501 2.2 99.1 1.0 C7 B:ED0501 2.3 79.9 1.0 C9 B:ED0501 2.7 79.1 1.0 CD1 B:LEU387 3.5 25.5 1.0 CE B:MET379 3.6 25.6 1.0 C6 B:ED0501 3.6 74.4 1.0 SD B:MET379 3.9 27.3 1.0 CG B:LEU387 3.9 32.3 1.0 N2 B:ED0501 4.0 75.4 1.0 C10 B:ED0501 4.1 79.8 1.0 CD2 B:LEU387 4.2 23.8 1.0 CB B:LEU383 4.2 33.4 1.0 O B:LEU383 4.3 24.7 1.0 CD2 B:LEU383 4.5 57.1 1.0 CB B:ALA235 4.7 27.3 1.0 CG B:LEU383 4.7 52.6 1.0 C12 B:ED0501 4.8 76.0 1.0 C B:LEU383 4.8 35.0 1.0 CG B:MET379 4.9 48.8 1.0 C11 B:ED0501 4.9 77.6 1.0 CD1 B:LEU383 4.9 51.0 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-661


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 TEAD2 in A Covalent Complex with Ted-661 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:113.9 occ:1.00 F A:ED0501 0.0 113.9 1.0 C8 A:ED0501 1.3 77.4 1.0 F2 A:ED0501 2.1 76.5 1.0 F1 A:ED0501 2.2 112.5 1.0 C7 A:ED0501 2.3 73.9 1.0 C9 A:ED0501 3.1 71.3 1.0 CD2 A:LEU387 3.2 31.7 1.0 C6 A:ED0501 3.3 76.7 1.0 N2 A:ED0501 3.7 82.9 1.0 CD2 A:LEU383 3.7 50.0 1.0 CG A:LEU387 3.9 41.9 1.0 CD2 A:PHE386 4.0 33.2 1.0 CE2 A:PHE386 4.2 31.4 1.0 C10 A:ED0501 4.3 69.4 1.0 C12 A:ED0501 4.5 71.1 1.0 CD1 A:LEU387 4.5 40.3 1.0 CG A:LEU383 4.6 54.4 1.0 CB A:LEU383 4.7 59.2 1.0 CD2 A:LEU403 4.8 15.7 1.0 C11 A:ED0501 4.9 71.3 1.0 C5 A:ED0501 4.9 83.2 1.0 O A:LEU383 5.0 69.5 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-661


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 TEAD2 in A Covalent Complex with Ted-661 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:112.5 occ:1.00 F1 A:ED0501 0.0 112.5 1.0 C8 A:ED0501 1.3 77.4 1.0 F2 A:ED0501 2.2 76.5 1.0 F A:ED0501 2.2 113.9 1.0 C7 A:ED0501 2.3 73.9 1.0 N2 A:ED0501 3.0 82.9 1.0 C6 A:ED0501 3.0 76.7 1.0 CD2 A:LEU383 3.1 50.0 1.0 C9 A:ED0501 3.5 71.3 1.0 C5 A:ED0501 3.8 83.2 1.0 CZ A:PHE428 3.9 26.6 1.0 CE2 A:PHE428 4.0 21.9 1.0 CD1 A:ILE408 4.1 17.1 1.0 CE1 A:PHE428 4.2 22.4 1.0 C13 A:ED0501 4.3 65.3 1.0 C12 A:ED0501 4.3 71.1 1.0 CD2 A:PHE428 4.4 24.2 1.0 CG A:LEU383 4.4 54.4 1.0 CD1 A:PHE428 4.5 35.7 1.0 CG A:PHE428 4.7 34.2 1.0 C10 A:ED0501 4.7 69.4 1.0 CG1 A:ILE408 4.8 22.8 1.0 C4 A:ED0501 4.8 96.2 1.0 CD2 A:PHE386 5.0 33.2 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-661


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 TEAD2 in A Covalent Complex with Ted-661 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:76.5 occ:1.00 F2 A:ED0501 0.0 76.5 1.0 C8 A:ED0501 1.3 77.4 1.0 F A:ED0501 2.1 113.9 1.0 F1 A:ED0501 2.2 112.5 1.0 C7 A:ED0501 2.3 73.9 1.0 C9 A:ED0501 2.5 71.3 1.0 CD2 A:PHE428 3.5 24.2 1.0 CG A:PHE428 3.7 34.2 1.0 C6 A:ED0501 3.7 76.7 1.0 CD2 A:LEU403 3.7 15.7 1.0 CE2 A:PHE428 3.8 21.9 1.0 C10 A:ED0501 3.9 69.4 1.0 CD1 A:PHE428 4.2 35.7 1.0 CB A:PHE428 4.2 18.8 1.0 CZ A:PHE428 4.2 26.6 1.0 N2 A:ED0501 4.4 82.9 1.0 CE1 A:PHE428 4.4 22.4 1.0 CD2 A:LEU387 4.7 31.7 1.0 C12 A:ED0501 4.7 71.1 1.0 CE2 A:PHE386 4.8 31.4 1.0 C11 A:ED0501 4.8 71.3 1.0 CD2 A:LEU383 5.0 50.0 1.0

K.Bum-Erdene, I.J.Yeh, G.Gonzalez-Gutierrez, M.K.Ghozayel, K.Pollok, S.O.Meroueh. Small-Molecule Cyanamide Pan-Tead·YAP1 Covalent Antagonists. J.Med.Chem. V. 66 266 2023.
ISSN: ISSN 0022-2623
PubMed: 36562717
DOI: 10.1021/ACS.JMEDCHEM.2C01189