Chlorine 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:

Fluorine

(F)

3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the CDK8/Cyclinc in Complex with Drug Etp-50775, PDB code: 6tpa:

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl501 b:58.3 occ:1.00 CLK A:NZ8501 0.0 58.3 1.0 CBJ A:NZ8501 1.8 44.1 1.0 FAC A:NZ8501 2.5 41.7 1.0 CAE A:NZ8501 2.7 48.1 1.0 CBI A:NZ8501 2.7 47.9 1.0 CAB A:NZ8501 2.9 47.8 1.0 FAD A:NZ8501 2.9 45.5 1.0 CG1 A:VAL147 3.8 42.7 1.0 CAF A:NZ8501 4.0 47.5 1.0 CBH A:NZ8501 4.0 43.6 1.0 CD1 A:LEU69 4.2 55.0 1.0 FAA A:NZ8501 4.3 42.9 1.0 CD1 A:LEU142 4.5 41.7 1.0 CAG A:NZ8501 4.5 44.5 1.0 CD1 A:LEU73 4.8 48.2 1.0 O A:LEU148 4.8 39.0 1.0 CE1 A:PHE176 4.9 51.2 1.0 CD2 A:LEU142 5.0 36.3 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