Fluorine in PDB 7t2j: Crystal Structure of TEAD2 in A Covalent Complex with Ted-642

The structure of Crystal Structure of TEAD2 in A Covalent Complex with Ted-642, PDB code: 7t2j 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)	53.64 / 2.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	121.077, 61.59, 79.556, 90, 117.61, 90
R / Rfree (%)	22.2 / 27.9

The binding sites of Fluorine atom in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-642 (pdb code 7t2j). 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-642, PDB code: 7t2j:
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-642


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-642 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:68.1 occ:1.00 F B:E8Y501 0.0 68.1 1.0 C7 B:E8Y501 1.3 54.7 1.0 F1 B:E8Y501 2.2 53.4 1.0 F2 B:E8Y501 2.2 71.5 1.0 C6 B:E8Y501 2.3 52.5 1.0 C5 B:E8Y501 2.8 48.9 1.0 CD2 B:LEU383 3.2 29.9 1.0 CB B:ALA235 3.2 16.5 1.0 C8 B:E8Y501 3.5 57.8 1.0 CG2 B:VAL329 4.1 27.1 1.0 C4 B:E8Y501 4.2 49.6 1.0 CG B:LEU383 4.4 31.0 1.0 SD B:MET379 4.4 16.0 1.0 CE B:MET379 4.6 16.8 1.0 CG B:MET379 4.6 23.1 1.0 C9 B:E8Y501 4.7 47.6 1.0 CA B:ALA235 4.7 11.9 1.0 C1 B:E8Y501 4.8 55.7 1.0 C10 B:E8Y501 4.9 48.3 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-642


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-642 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:53.4 occ:1.00 F1 B:E8Y501 0.0 53.4 1.0 C7 B:E8Y501 1.3 54.7 1.0 F2 B:E8Y501 2.2 71.5 1.0 F B:E8Y501 2.2 68.1 1.0 C6 B:E8Y501 2.3 52.5 1.0 C8 B:E8Y501 2.6 57.8 1.0 C5 B:E8Y501 3.6 48.9 1.0 CG2 B:VAL252 3.7 17.9 1.0 CB B:ALA235 3.9 16.5 1.0 C9 B:E8Y501 4.0 47.6 1.0 CE2 B:PHE428 4.0 4.5 1.0 CG1 B:VAL252 4.1 7.4 1.0 CZ B:PHE428 4.4 3.8 1.0 CB B:VAL252 4.6 15.2 1.0 C4 B:E8Y501 4.7 49.6 1.0 C10 B:E8Y501 4.8 48.3 1.0 CD2 B:LEU383 4.8 29.9 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-642


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-642 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:71.5 occ:1.00 F2 B:E8Y501 0.0 71.5 1.0 C7 B:E8Y501 1.3 54.7 1.0 F1 B:E8Y501 2.2 53.4 1.0 F B:E8Y501 2.2 68.1 1.0 C6 B:E8Y501 2.3 52.5 1.0 C5 B:E8Y501 3.1 48.9 1.0 CD2 B:LEU383 3.1 29.9 1.0 C8 B:E8Y501 3.2 57.8 1.0 CD1 B:ILE408 3.6 22.6 1.0 CG B:LEU383 3.7 31.0 1.0 CD1 B:LEU383 3.8 38.4 1.0 C4 B:E8Y501 4.3 49.6 1.0 CZ B:PHE428 4.3 3.8 1.0 CE2 B:PHE428 4.4 4.5 1.0 C9 B:E8Y501 4.4 47.6 1.0 CE2 B:PHE406 4.8 25.7 1.0 C10 B:E8Y501 4.8 48.3 1.0 CZ B:PHE406 4.9 19.9 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-642


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-642 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:76.3 occ:1.00 F A:E8Y501 0.0 76.3 1.0 C7 A:E8Y501 1.3 87.0 1.0 F2 A:E8Y501 2.1 85.9 1.0 F1 A:E8Y501 2.2 91.7 1.0 C6 A:E8Y501 2.3 78.5 1.0 C8 A:E8Y501 2.7 79.7 1.0 C5 A:E8Y501 3.4 76.3 1.0 CG A:PHE428 3.6 9.9 1.0 CD2 A:PHE428 3.8 21.9 1.0 CD1 A:PHE428 3.9 9.7 1.0 CB A:PHE428 4.0 10.5 1.0 C9 A:E8Y501 4.0 94.7 1.0 CE2 A:PHE428 4.2 9.8 1.0 CB A:ALA304 4.2 28.2 1.0 CE1 A:PHE428 4.3 22.6 1.0 CE2 A:PHE406 4.3 22.7 1.0 CZ A:PHE428 4.4 9.7 1.0 CD2 A:LEU403 4.5 9.2 1.0 C4 A:E8Y501 4.6 76.0 1.0 C10 A:E8Y501 4.8 81.1 1.0 CD2 A:PHE406 4.9 34.8 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-642


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-642 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:91.7 occ:1.00 F1 A:E8Y501 0.0 91.7 1.0 C7 A:E8Y501 1.3 87.0 1.0 F2 A:E8Y501 2.2 85.9 1.0 F A:E8Y501 2.2 76.3 1.0 C6 A:E8Y501 2.3 78.5 1.0 C5 A:E8Y501 2.8 76.3 1.0 CE2 A:PHE406 3.2 22.7 1.0 C8 A:E8Y501 3.6 79.7 1.0 CD2 A:LEU383 3.7 81.0 1.0 CE2 A:PHE386 3.9 38.4 1.0 CZ A:PHE406 3.9 39.5 1.0 C4 A:E8Y501 4.2 76.0 1.0 CD2 A:PHE406 4.2 34.8 1.0 CD2 A:LEU387 4.2 31.5 1.0 CD2 A:PHE386 4.3 29.5 1.0 CD2 A:PHE428 4.4 21.9 1.0 CE2 A:PHE428 4.5 9.8 1.0 CG A:LEU387 4.6 32.6 1.0 CD2 A:LEU403 4.6 9.2 1.0 C9 A:E8Y501 4.7 94.7 1.0 CG A:PHE428 4.9 9.9 1.0 C10 A:E8Y501 4.9 81.1 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-642


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-642 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:85.9 occ:1.00 F2 A:E8Y501 0.0 85.9 1.0 C7 A:E8Y501 1.3 87.0 1.0 F A:E8Y501 2.1 76.3 1.0 F1 A:E8Y501 2.2 91.7 1.0 C6 A:E8Y501 2.3 78.5 1.0 C8 A:E8Y501 2.8 79.7 1.0 CD2 A:LEU387 3.0 31.5 1.0 C5 A:E8Y501 3.4 76.3 1.0 CG A:LEU387 4.0 32.6 1.0 C9 A:E8Y501 4.1 94.7 1.0 CD2 A:LEU306 4.1 48.3 1.0 CB A:ALA304 4.4 28.2 1.0 C4 A:E8Y501 4.5 76.0 1.0 CD1 A:LEU387 4.5 36.3 1.0 CB A:PHE251 4.7 32.1 1.0 C10 A:E8Y501 4.8 81.1 1.0 CD1 A:LEU306 4.9 34.8 1.0 CG A:LEU306 4.9 36.2 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