Fluorine in PDB 8ygq: Crystal Structure of Human TEAD2 in Complex with Cobimetinib

The structure of Crystal Structure of Human TEAD2 in Complex with Cobimetinib, PDB code: 8ygq was solved by X.J.He, L.Q.Hu, M.Y.Wu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.27 / 2.71
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	122.303, 61.774, 80.361, 90, 117.7, 90
R / Rfree (%)	19.1 / 25.7

The structure of Crystal Structure of Human TEAD2 in Complex with Cobimetinib also contains other interesting chemical elements:

Iodine

(I)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human TEAD2 in Complex with Cobimetinib (pdb code 8ygq). 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 Human TEAD2 in Complex with Cobimetinib, PDB code: 8ygq:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Human TEAD2 in Complex with Cobimetinib


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 Human TEAD2 in Complex with Cobimetinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:30.5 occ:1.00 F17 B:EUI501 0.0 30.5 1.0 C12 B:EUI501 1.3 36.4 1.0 C11 B:EUI501 2.3 44.1 1.0 C13 B:EUI501 2.4 39.0 1.0 F16 B:EUI501 2.7 40.4 1.0 CD2 B:TYR426 2.9 27.9 1.0 CG B:TYR426 3.1 24.3 1.0 CE2 B:TYR426 3.1 33.0 1.0 CD1 B:TYR426 3.4 24.4 1.0 CZ B:TYR426 3.4 29.4 1.0 CE2 B:PHE302 3.4 31.6 1.0 CE1 B:TYR426 3.5 30.6 1.0 C14 B:EUI501 3.6 42.3 1.0 C10 B:EUI501 3.6 39.8 1.0 CE2 B:PHE233 3.7 29.9 1.0 CB B:TYR426 3.8 22.4 1.0 CZ B:PHE428 3.8 33.3 1.0 CZ B:PHE233 3.9 30.6 1.0 CD2 B:PHE302 4.0 28.3 1.0 C15 B:EUI501 4.1 38.2 1.0 OH B:TYR426 4.3 22.1 1.0 CE2 B:PHE428 4.5 29.4 1.0 CZ B:PHE302 4.6 22.3 1.0 CG2 B:ILE408 4.6 26.6 1.0 CD2 B:PHE233 4.7 30.2 1.0 CD1 B:ILE408 4.7 26.0 1.0 CE1 B:PHE428 4.8 26.9 1.0 N9 B:EUI501 4.8 43.8 1.0 CB B:ILE408 4.9 21.4 1.0 CE1 B:PHE233 5.0 32.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Human TEAD2 in Complex with Cobimetinib


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 Human TEAD2 in Complex with Cobimetinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:40.4 occ:1.00 F16 B:EUI501 0.0 40.4 1.0 C11 B:EUI501 1.3 44.1 1.0 C12 B:EUI501 2.3 36.4 1.0 C10 B:EUI501 2.4 39.8 1.0 F17 B:EUI501 2.7 30.5 1.0 N9 B:EUI501 2.8 43.8 1.0 C5 B:EUI501 3.0 45.1 1.0 CE2 B:PHE428 3.0 29.4 1.0 CZ B:PHE428 3.0 33.3 1.0 C4 B:EUI501 3.3 39.2 1.0 CG2 B:VAL252 3.6 25.3 1.0 C13 B:EUI501 3.6 39.0 1.0 C6 B:EUI501 3.6 51.6 1.0 C15 B:EUI501 3.6 38.2 1.0 CE2 B:PHE302 3.8 31.6 1.0 CD2 B:PHE302 3.9 28.3 1.0 F7 B:EUI501 4.0 62.8 1.0 C14 B:EUI501 4.1 42.3 1.0 C3 B:EUI501 4.2 40.5 1.0 CD2 B:PHE428 4.3 22.7 1.0 CE2 B:PHE233 4.3 29.9 1.0 CG1 B:VAL252 4.3 19.1 1.0 CE1 B:PHE428 4.4 26.9 1.0 C1 B:EUI501 4.4 45.1 1.0 CB B:VAL252 4.5 21.4 1.0 CZ B:PHE233 4.5 30.6 1.0 CD1 B:ILE408 4.5 26.0 1.0 C2 B:EUI501 4.7 47.2 1.0 C18 B:EUI501 4.9 48.7 1.0 CZ B:PHE302 4.9 22.3 1.0 CG B:PHE302 5.0 22.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Human TEAD2 in Complex with Cobimetinib


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 Human TEAD2 in Complex with Cobimetinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:62.8 occ:1.00 F7 B:EUI501 0.0 62.8 1.0 C6 B:EUI501 1.4 51.6 1.0 C1 B:EUI501 2.3 45.1 1.0 C5 B:EUI501 2.4 45.1 1.0 N9 B:EUI501 2.7 43.8 1.0 CB B:ALA235 2.9 24.9 1.0 CB B:PHE251 3.3 18.0 1.0 C2 B:EUI501 3.6 47.2 1.0 C4 B:EUI501 3.6 39.2 1.0 CG2 B:VAL252 3.8 25.3 1.0 C10 B:EUI501 3.9 39.8 1.0 CG B:PHE251 3.9 18.6 1.0 CD2 B:PHE251 4.0 20.2 1.0 F16 B:EUI501 4.0 40.4 1.0 C3 B:EUI501 4.1 40.5 1.0 CA B:ALA235 4.3 22.4 1.0 O20 B:EUI501 4.4 52.4 1.0 C11 B:EUI501 4.4 44.1 1.0 CG1 B:VAL252 4.5 19.1 1.0 O B:ALA235 4.5 20.0 1.0 C B:ALA235 4.5 19.6 1.0 N B:VAL252 4.5 21.1 1.0 CA B:PHE251 4.6 21.9 1.0 CB B:VAL252 4.7 21.4 1.0 C B:PHE251 4.8 23.7 1.0 CE B:MET379 4.9 22.3 1.0 CD1 B:LEU387 4.9 24.0 1.0 C15 B:EUI501 5.0 38.2 1.0

X.J.He, L.Q.Hu, M.Y.Wu. Crystal Structure of Human TEAD2 in Complex with Cobimetinib To Be Published.