Chlorine in PDB 5hvy: CDK8/Cycc in Complex with Compound 20

All present enzymatic activity of CDK8/Cycc in Complex with Compound 20:
2.7.11.22; 2.7.11.23;

The structure of CDK8/Cycc in Complex with Compound 20, PDB code: 5hvy was solved by J.R.Kiefer, E.V.Schneider, K.Maskos, P.Bergeron, M.Koehler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.27 / 2.39
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.184, 71.859, 180.821, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 22

The structure of CDK8/Cycc in Complex with Compound 20 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the CDK8/Cycc in Complex with Compound 20 (pdb code 5hvy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the CDK8/Cycc in Complex with Compound 20, PDB code: 5hvy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the CDK8/Cycc in Complex with Compound 20


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CDK8/Cycc in Complex with Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:81.6 occ:1.00 HG2 B:GLN41 2.6 43.6 1.0 O B:HOH463 3.0 44.2 1.0 HG3 B:GLN41 3.2 43.6 1.0 CG B:GLN41 3.3 36.3 1.0 HB2 B:TYR73 3.4 29.6 1.0 HE21 B:GLN41 3.4 50.6 1.0 HE1 B:PHE69 3.6 19.4 1.0 OH B:TYR37 3.9 39.9 1.0 HA B:GLN41 3.9 37.5 1.0 HB3 B:TYR73 3.9 29.6 1.0 HE1 B:TYR37 4.0 36.4 1.0 NE2 B:GLN41 4.0 42.2 1.0 CB B:TYR73 4.1 24.7 1.0 CD B:GLN41 4.1 48.0 1.0 HH B:TYR37 4.3 47.9 1.0 CZ B:TYR37 4.3 34.4 1.0 HA B:LYS70 4.3 36.2 1.0 CE1 B:TYR37 4.3 30.3 1.0 HD21 B:LEU78 4.3 33.3 1.0 CE1 B:PHE69 4.4 16.2 1.0 HD2 B:TYR73 4.5 36.7 1.0 HG2 B:LYS70 4.5 18.0 1.0 CB B:GLN41 4.5 41.9 1.0 HD1 B:PHE69 4.5 30.4 1.0 CA B:GLN41 4.7 31.2 1.0 HE22 B:GLN41 4.7 50.6 1.0 HB3 B:GLN41 4.8 50.3 1.0 CD1 B:PHE69 4.9 25.3 1.0 CG B:TYR73 4.9 29.4 1.0 HZ3 B:LYS70 4.9 46.9 1.0 CD2 B:TYR73 4.9 30.6 1.0

Chlorine binding site 2 out of 2 in the CDK8/Cycc in Complex with Compound 20


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of CDK8/Cycc in Complex with Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:67.6 occ:1.00 O B:ALA0 3.5 44.3 1.0 HG23 B:ILE151 3.6 31.4 1.0 HB3 B:LYS-1 3.7 64.4 1.0 HD3 B:LYS-1 3.8 87.7 1.0 HA B:ALA2 3.8 52.6 1.0 HB2 B:MET1 3.9 39.7 1.0 HG22 B:ILE151 4.2 31.4 1.0 CG2 B:ILE151 4.2 26.1 1.0 CE2 B:TYR153 4.2 33.6 1.0 HG21 B:ILE151 4.2 31.4 1.0 HA B:TYR153 4.3 39.1 1.0 CD2 B:TYR153 4.3 32.5 1.0 HD2 B:LYS-1 4.3 87.7 1.0 HE2 B:TYR153 4.3 40.3 1.0 O B:VAL152 4.3 30.6 1.0 CD B:LYS-1 4.5 73.1 1.0 CZ B:TYR153 4.5 34.7 1.0 HD2 B:TYR153 4.5 39.0 1.0 CB B:LYS-1 4.6 53.7 1.0 CA B:ALA2 4.6 43.8 1.0 N B:ALA2 4.6 44.8 1.0 HB2 B:LYS-1 4.6 64.4 1.0 O B:HOH450 4.7 34.9 1.0 CG B:TYR153 4.7 36.9 1.0 C B:MET1 4.7 29.7 1.0 C B:ALA0 4.7 32.9 1.0 O B:HOH436 4.8 27.1 1.0 HD12 B:ILE151 4.8 31.2 1.0 CB B:MET1 4.9 33.1 1.0 CE1 B:TYR153 4.9 37.2 1.0 H B:ALA2 4.9 53.7 1.0 O B:MET1 4.9 34.2 1.0 CD1 B:TYR153 5.0 31.2 1.0 C B:VAL152 5.0 21.6 1.0 HB2 B:ALA2 5.0 68.3 1.0 OH B:TYR153 5.0 40.4 1.0

P.Bergeron, M.F.Koehler, E.M.Blackwood, K.Bowman, K.Clark, R.Firestein, J.R.Kiefer, K.Maskos, M.L.Mccleland, L.Orren, S.Ramaswamy, L.Salphati, S.Schmidt, E.V.Schneider, J.Wu, M.Beresini. Design and Development of A Series of Potent and Selective Type II Inhibitors of CDK8. Acs Med.Chem.Lett. V. 7 595 2016.
ISSN: ISSN 1948-5875
PubMed: 27326333
DOI: 10.1021/ACSMEDCHEMLETT.6B00044