Fluorine in PDB 7t2m: Crystal Structure of TEAD2 in A Covalent Complex with Ted-664

The structure of Crystal Structure of TEAD2 in A Covalent Complex with Ted-664, PDB code: 7t2m 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)	52.78 / 2.81
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	111.106, 61.57, 79.511, 90, 112.69, 90
R / Rfree (%)	22.1 / 27.9

The binding sites of Fluorine atom in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-664 (pdb code 7t2m). 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-664, PDB code: 7t2m:
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-664


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-664 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:33.5 occ:1.00 F B:EGK501 0.0 33.5 1.0 C10 B:EGK501 1.3 33.5 1.0 F2 B:EGK501 2.1 36.0 1.0 F1 B:EGK501 2.2 29.8 1.0 C9 B:EGK501 2.3 31.2 1.0 N2 B:EGK501 2.9 34.3 1.0 C4 B:EGK501 3.0 31.3 1.0 CD1 B:LEU383 3.1 41.4 1.0 C8 B:EGK501 3.4 28.9 1.0 CD1 B:ILE408 3.6 21.2 1.0 CG B:LEU383 4.2 40.0 1.0 C3 B:EGK501 4.2 40.9 1.0 C5 B:EGK501 4.3 31.1 1.0 C1 B:EGK501 4.3 44.0 1.0 C7 B:EGK501 4.6 29.5 1.0 C2 B:EGK501 4.7 43.4 1.0 CD2 B:LEU383 4.7 44.5 1.0 C6 B:EGK501 4.9 30.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-664


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-664 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:29.8 occ:1.00 F1 B:EGK501 0.0 29.8 1.0 C10 B:EGK501 1.3 33.5 1.0 F B:EGK501 2.2 33.5 1.0 F2 B:EGK501 2.2 36.0 1.0 C9 B:EGK501 2.3 31.2 1.0 C8 B:EGK501 2.6 28.9 1.0 C4 B:EGK501 3.7 31.3 1.0 CE1 B:PHE428 3.9 21.5 1.0 C7 B:EGK501 4.0 29.5 1.0 CG2 B:VAL252 4.1 19.9 1.0 CZ B:PHE428 4.2 22.1 1.0 N2 B:EGK501 4.2 34.3 1.0 CZ B:PHE233 4.3 26.4 1.0 CD1 B:LEU383 4.5 41.4 1.0 CD1 B:ILE408 4.6 21.2 1.0 CE2 B:PHE233 4.8 25.9 1.0 C5 B:EGK501 4.8 31.1 1.0 CB B:ALA235 4.8 27.4 1.0 C6 B:EGK501 4.9 30.1 1.0 CD1 B:PHE428 5.0 18.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of TEAD2 in A Covalent Complex with Ted-664


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-664 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:36.0 occ:1.00 F2 B:EGK501 0.0 36.0 1.0 C10 B:EGK501 1.3 33.5 1.0 F B:EGK501 2.1 33.5 1.0 F1 B:EGK501 2.2 29.8 1.0 C9 B:EGK501 2.3 31.2 1.0 N2 B:EGK501 2.9 34.3 1.0 C4 B:EGK501 3.0 31.3 1.0 C8 B:EGK501 3.4 28.9 1.0 CZ B:PHE233 3.5 26.4 1.0 CD1 B:LEU383 4.0 41.4 1.0 CB B:ALA235 4.0 27.4 1.0 CG2 B:VAL329 4.1 33.0 1.0 CE1 B:PHE233 4.2 26.0 1.0 C3 B:EGK501 4.2 40.9 1.0 C5 B:EGK501 4.3 31.1 1.0 C1 B:EGK501 4.4 44.0 1.0 C11 B:EGK501 4.5 44.1 1.0 C7 B:EGK501 4.5 29.5 1.0 CE2 B:PHE233 4.6 25.9 1.0 CG1 B:VAL329 4.7 28.1 1.0 C2 B:EGK501 4.8 43.4 1.0 C6 B:EGK501 4.9 30.1 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