Fluorine in PDB 6tpa: CDK8/Cyclinc in Complex with Drug Etp-50775

All present enzymatic activity of CDK8/Cyclinc in Complex with Drug Etp-50775:
2.7.11.22; 2.7.11.23;

The structure of CDK8/Cyclinc in Complex with Drug Etp-50775, PDB code: 6tpa was solved by I.G.Munoz, J.Pastor, S.Martinez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	94.56 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.985, 72.339, 189.127, 90.00, 90.00, 90.00
R / Rfree (%)	22.6 / 26.4

The structure of CDK8/Cyclinc in Complex with Drug Etp-50775 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the CDK8/Cyclinc in Complex with Drug Etp-50775 (pdb code 6tpa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the CDK8/Cyclinc in Complex with Drug Etp-50775, PDB code: 6tpa:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the CDK8/Cyclinc in Complex with Drug Etp-50775


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CDK8/Cyclinc in Complex with Drug Etp-50775 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:42.9 occ:1.00 FAA A:NZ8501 0.0 42.9 1.0 CAB A:NZ8501 1.4 47.8 1.0 FAD A:NZ8501 2.2 45.5 1.0 FAC A:NZ8501 2.3 41.7 1.0 CAE A:NZ8501 2.4 48.1 1.0 O A:ILE171 2.7 47.3 1.0 CAF A:NZ8501 2.8 47.5 1.0 CG1 A:VAL78 3.3 38.0 1.0 CA A:ALA172 3.4 50.1 1.0 C A:ILE171 3.5 42.0 1.0 CBJ A:NZ8501 3.7 44.1 1.0 N A:ALA172 3.8 41.4 1.0 C A:ALA172 3.9 45.3 1.0 CAG A:NZ8501 4.2 44.5 1.0 CG2 A:ILE79 4.2 42.4 1.0 CLK A:NZ8501 4.3 58.3 1.0 N A:ASP173 4.3 41.9 1.0 N A:ILE79 4.3 41.6 1.0 CG2 A:ILE171 4.3 39.5 1.0 OAJ A:NZ8501 4.4 43.8 1.0 CD2 A:LEU70 4.4 43.3 1.0 O A:ALA172 4.4 40.6 1.0 CB A:ALA172 4.6 44.1 1.0 CB A:VAL78 4.6 36.0 1.0 CA A:ILE171 4.7 41.5 1.0 CB A:ILE171 4.7 38.9 1.0 CD1 A:LEU142 4.7 41.7 1.0 CB A:ILE79 4.7 45.1 1.0 CBI A:NZ8501 4.8 47.9 1.0 CA A:VAL78 4.9 44.3 1.0

Fluorine binding site 2 out of 3 in the CDK8/Cyclinc in Complex with Drug Etp-50775


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CDK8/Cyclinc in Complex with Drug Etp-50775 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:41.7 occ:1.00 FAC A:NZ8501 0.0 41.7 1.0 CAB A:NZ8501 1.4 47.8 1.0 FAD A:NZ8501 2.2 45.5 1.0 FAA A:NZ8501 2.3 42.9 1.0 CAE A:NZ8501 2.3 48.1 1.0 CLK A:NZ8501 2.5 58.3 1.0 CBJ A:NZ8501 2.7 44.1 1.0 CAF A:NZ8501 3.5 47.5 1.0 CD1 A:LEU142 3.5 41.7 1.0 CG1 A:VAL78 3.6 38.0 1.0 CD1 A:LEU73 3.7 48.2 1.0 CD2 A:LEU142 3.8 36.3 1.0 CBI A:NZ8501 4.1 47.9 1.0 CG A:LEU142 4.3 37.9 1.0 CD2 A:LEU70 4.5 43.3 1.0 CAG A:NZ8501 4.6 44.5 1.0 O A:ILE171 4.7 47.3 1.0 CBH A:NZ8501 4.8 43.6 1.0 CG1 A:VAL147 4.9 42.7 1.0 CB A:VAL78 5.0 36.0 1.0

Fluorine binding site 3 out of 3 in the CDK8/Cyclinc in Complex with Drug Etp-50775


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of CDK8/Cyclinc in Complex with Drug Etp-50775 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:45.5 occ:1.00 FAD A:NZ8501 0.0 45.5 1.0 CAB A:NZ8501 1.4 47.8 1.0 FAC A:NZ8501 2.2 41.7 1.0 FAA A:NZ8501 2.2 42.9 1.0 CAE A:NZ8501 2.4 48.1 1.0 CLK A:NZ8501 2.9 58.3 1.0 CBJ A:NZ8501 3.0 44.1 1.0 CD2 A:HIS149 3.3 36.8 1.0 CAF A:NZ8501 3.4 47.5 1.0 CD1 A:LEU142 3.7 41.7 1.0 NE2 A:HIS149 3.9 36.9 1.0 C A:ALA172 3.9 45.3 1.0 O A:ALA172 3.9 40.6 1.0 CG2 A:ILE171 4.0 39.5 1.0 CB A:ASP173 4.2 45.9 1.0 O A:ILE171 4.2 47.3 1.0 CG A:HIS149 4.2 31.7 1.0 CBI A:NZ8501 4.2 47.9 1.0 CA A:ALA172 4.3 50.1 1.0 N A:ASP173 4.3 41.9 1.0 CAG A:NZ8501 4.5 44.5 1.0 C A:ILE171 4.5 42.0 1.0 N A:ALA172 4.6 41.4 1.0 CB A:HIS149 4.8 36.1 1.0 CA A:ASP173 4.8 41.9 1.0 CG1 A:VAL78 4.9 38.0 1.0 CBH A:NZ8501 4.9 43.6 1.0 CE1 A:HIS149 4.9 36.6 1.0

S.Martinez-Gonzalez, A.B.Garcia, M.I.Albarran, A.Cebria, A.Amezquita-Alves, F.J.Garcia-Campos, J.Martinez-Gago, J.Martinez-Torrecuadrada, I.Munoz, C.Blanco-Aparicio, J.Pastor. Pyrido[2,3-B][1,5]Benzoxazepin-5(6H)-One Derivatives As CDK8 Inhibitors. Eur.J.Med.Chem. V. 201 12443 2020.
ISSN: ISSN 0223-5234
PubMed: 32599324
DOI: 10.1016/J.EJMECH.2020.112443