Chlorine in PDB 5xs2: CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide

All present enzymatic activity of CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide:
2.7.11.22; 2.7.11.23;

The structure of CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide, PDB code: 5xs2 was solved by Z.Zhou, Z.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.21 / 2.04
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.802, 76.173, 166.419, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 22.5

The binding sites of Chlorine atom in the CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide (pdb code 5xs2). 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-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide, PDB code: 5xs2:

Chlorine binding site 1 out of 1 in the CDK8-Cycc in Complex with Compound 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide


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 17:3-Chloro-4-(4-Pyridyl)-1H- Pyrrole-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:24.0 occ:1.00 CL06 A:8D6402 0.0 24.0 1.0 C05 A:8D6402 1.7 22.1 1.0 C04 A:8D6402 2.8 21.1 1.0 C07 A:8D6402 2.8 20.3 1.0 O03 A:8D6402 3.0 21.1 1.0 C02 A:8D6402 3.3 22.2 1.0 C11 A:8D6402 3.3 19.6 1.0 CE2 A:PHE97 3.4 16.8 1.0 C10 A:8D6402 3.4 20.1 1.0 O A:HOH588 3.5 21.8 1.0 CD2 A:PHE97 3.6 16.5 1.0 N09 A:8D6402 3.9 21.4 1.0 C08 A:8D6402 3.9 20.5 1.0 CD A:LYS52 3.9 21.6 1.0 CD1 A:ILE79 4.0 17.9 1.0 CZ A:PHE97 4.2 16.1 1.0 CB A:LYS52 4.3 19.7 1.0 CG2 A:VAL35 4.3 23.1 1.0 CG A:LYS52 4.5 21.3 1.0 C12 A:8D6402 4.6 20.4 1.0 CG A:PHE97 4.6 17.2 1.0 N01 A:8D6402 4.7 23.9 1.0 C15 A:8D6402 4.8 19.8 1.0 NZ A:LYS52 4.9 21.9 1.0 CB A:ALA172 4.9 16.9 1.0 CE A:LYS52 5.0 23.8 1.0

X.Han, M.Jiang, C.Zhou, Z.Zhou, Z.Xu, L.Wang, A.V.Mayweg, R.Niu, T.G.Jin, S.Yang. Discovery of Potent and Selective CDK8 Inhibitors Through Fbdd Approach Bioorg. Med. Chem. Lett. V. 27 4488 2017.
ISSN: ESSN 1464-3405
PubMed: 28802632
DOI: 10.1016/J.BMCL.2017.07.080