Iodine in PDB 5cei: Crystal Structure of CDK8:Cyclin C Complex with Compound 22

All present enzymatic activity of Crystal Structure of CDK8:Cyclin C Complex with Compound 22:
2.7.11.22; 2.7.11.23;

The structure of Crystal Structure of CDK8:Cyclin C Complex with Compound 22, PDB code: 5cei was solved by J.R.Kiefer, E.V.Schneider, K.Maskos, M.F.T.Koehler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.84 / 2.24
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.128, 70.090, 167.448, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 22.7

The binding sites of Iodine atom in the Crystal Structure of CDK8:Cyclin C Complex with Compound 22 (pdb code 5cei). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of CDK8:Cyclin C Complex with Compound 22, PDB code: 5cei:

Iodine binding site 1 out of 1 in the Crystal Structure of CDK8:Cyclin C Complex with Compound 22


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of CDK8:Cyclin C Complex with Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:I508 b:93.8 occ:1.00 I21 A:50R508 0.0 93.8 1.0 C18 A:50R508 2.1 70.0 1.0 C17 A:50R508 3.0 62.9 1.0 C19 A:50R508 3.1 43.1 1.0 O A:HOH707 3.7 57.3 1.0 CE1 A:HIS106 3.8 39.7 1.0 OD2 A:ASP103 4.0 36.5 1.0 O A:ALA155 4.0 40.4 1.0 CB A:ALA155 4.1 30.5 1.0 CG A:ASP103 4.2 40.2 1.0 ND1 A:HIS106 4.2 44.5 1.0 OD1 A:ASP103 4.2 31.8 1.0 C16 A:50R508 4.3 54.5 1.0 O A:HOH699 4.4 54.2 1.0 C20 A:50R508 4.4 46.4 1.0 CA A:ALA155 4.5 33.5 1.0 NH2 A:ARG356 4.5 44.5 1.0 O A:HOH701 4.6 50.6 1.0 C A:ALA155 4.7 46.2 1.0 O A:HOH668 4.7 54.1 1.0 NE2 A:HIS106 4.9 36.2 1.0 O A:HOH710 4.9 57.2 1.0 C15 A:50R508 4.9 55.4 1.0 CB A:TRP105 4.9 39.3 1.0

M.F.Koehler, P.Bergeron, E.M.Blackwood, K.Bowman, K.R.Clark, R.Firestein, J.R.Kiefer, K.Maskos, M.L.Mccleland, L.Orren, L.Salphati, S.Schmidt, E.V.Schneider, J.Wu, M.H.Beresini. Development of A Potent, Specific CDK8 Kinase Inhibitor Which Phenocopies CDK8/19 Knockout Cells. Acs Med.Chem.Lett. V. 7 223 2016.
ISSN: ISSN 1948-5875
PubMed: 26985305
DOI: 10.1021/ACSMEDCHEMLETT.5B00278