Fluorine in PDB 7t2l: Crystal Structure of TEAD2 in A Covalent Complex with Ted-662

The structure of Crystal Structure of TEAD2 in A Covalent Complex with Ted-662, PDB code: 7t2l 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)	53.61 / 2.15
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	121.651, 61.746, 79.753, 90, 117.33, 90
R / Rfree (%)	20.3 / 25.7

The binding sites of Fluorine atom in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-662 (pdb code 7t2l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-662, PDB code: 7t2l:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-662


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-662 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:80.9 occ:1.00 F A:EFI501 0.0 80.9 1.0 C9 A:EFI501 1.3 79.1 1.0 F2 A:EFI501 2.2 84.7 1.0 F1 A:EFI501 2.2 102.2 1.0 C8 A:EFI501 2.3 47.4 1.0 C10 A:EFI501 2.6 47.9 1.0 C7 A:EFI501 3.6 70.2 1.0 CB A:ALA235 3.6 34.8 1.0 C4 A:EFI501 4.0 56.3 1.0 CE A:MET379 4.3 38.5 1.0 SD A:MET379 4.4 44.9 1.0 CD2 A:PHE251 4.5 47.1 1.0 CD1 A:LEU387 4.6 30.0 1.0 CD1 A:LEU383 4.7 38.0 1.0 CB A:PHE251 4.7 39.0 1.0 C6 A:EFI501 4.7 44.8 1.0 N2 A:EFI501 4.8 87.9 1.0 C5 A:EFI501 4.9 52.8 1.0 CG2 A:VAL252 4.9 45.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-662


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-662 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:102.2 occ:1.00 F1 A:EFI501 0.0 102.2 1.0 C9 A:EFI501 1.3 79.1 1.0 F A:EFI501 2.2 80.9 1.0 F2 A:EFI501 2.2 84.7 1.0 C8 A:EFI501 2.4 47.4 1.0 C7 A:EFI501 2.9 70.2 1.0 CG2 A:VAL252 3.1 45.7 1.0 C10 A:EFI501 3.5 47.9 1.0 CG1 A:VAL252 3.6 33.8 1.0 CB A:ALA235 3.9 34.8 1.0 CB A:VAL252 4.0 44.2 1.0 CE2 A:PHE428 4.0 18.0 1.0 CB A:PHE251 4.2 39.0 1.0 C6 A:EFI501 4.3 44.8 1.0 N A:VAL252 4.4 48.1 1.0 C4 A:EFI501 4.6 56.3 1.0 CD2 A:PHE428 4.7 18.0 1.0 CA A:VAL252 4.8 35.7 1.0 C A:PHE251 4.9 48.6 1.0 CZ A:PHE428 4.9 17.8 1.0 C5 A:EFI501 5.0 52.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-662


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-662 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:84.7 occ:1.00 F2 A:EFI501 0.0 84.7 1.0 C9 A:EFI501 1.3 79.1 1.0 F A:EFI501 2.2 80.9 1.0 F1 A:EFI501 2.2 102.2 1.0 C8 A:EFI501 2.3 47.4 1.0 C7 A:EFI501 3.0 70.2 1.0 C10 A:EFI501 3.3 47.9 1.0 CE2 A:PHE428 3.4 18.0 1.0 CZ A:PHE428 4.0 17.8 1.0 CD2 A:PHE428 4.1 18.0 1.0 C6 A:EFI501 4.3 44.8 1.0 C4 A:EFI501 4.5 56.3 1.0 CD1 A:ILE408 4.7 18.1 1.0 CE1 A:PHE406 4.7 19.6 1.0 CD1 A:LEU383 4.8 38.0 1.0 C5 A:EFI501 4.9 52.8 1.0 CZ A:PHE406 4.9 27.6 1.0 CE1 A:PHE428 5.0 24.9 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