Chlorine in PDB 6z45: CDK9-Cyclin-T1 Complex Bound By Compound 24

All present enzymatic activity of CDK9-Cyclin-T1 Complex Bound By Compound 24:
2.7.11.22; 2.7.11.23;

The structure of CDK9-Cyclin-T1 Complex Bound By Compound 24, PDB code: 6z45 was solved by A.Ferguson, G.W.Collie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	85.88 / 3.37
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	171.760, 171.760, 97.790, 90.00, 90.00, 120.00
R / Rfree (%)	17.4 / 18.8

The binding sites of Chlorine atom in the CDK9-Cyclin-T1 Complex Bound By Compound 24 (pdb code 6z45). 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 CDK9-Cyclin-T1 Complex Bound By Compound 24, PDB code: 6z45:

Chlorine binding site 1 out of 1 in the CDK9-Cyclin-T1 Complex Bound By Compound 24


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of CDK9-Cyclin-T1 Complex Bound By Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:0.3 occ:1.00 CL A:Q6E401 0.0 0.3 1.0 C17 A:Q6E401 1.7 0.5 1.0 C18 A:Q6E401 2.7 0.2 1.0 C16 A:Q6E401 2.7 0.3 1.0 C20 A:Q6E401 3.1 0.6 1.0 C21 A:Q6E401 3.2 0.6 1.0 CB A:PHE103 3.2 0.7 1.0 CG2 A:VAL79 3.4 0.8 1.0 CG A:PHE103 3.5 0.5 1.0 CD2 A:PHE103 3.7 0.3 1.0 CB A:ALA46 3.9 0.6 1.0 N19 A:Q6E401 3.9 0.5 1.0 C15 A:Q6E401 4.0 0.1 1.0 CD1 A:PHE103 4.1 0.9 1.0 O A:ASP104 4.2 0.4 1.0 N22 A:Q6E401 4.3 0.1 1.0 CD1 A:LEU156 4.3 0.0 1.0 C24 A:Q6E401 4.3 0.6 1.0 C14 A:Q6E401 4.4 0.7 1.0 CE2 A:PHE103 4.5 0.5 1.0 CA A:PHE103 4.7 0.4 1.0 CB A:VAL79 4.7 0.1 1.0 N23 A:Q6E401 4.9 0.6 1.0 CE1 A:PHE103 4.9 0.8 1.0 C A:PHE103 4.9 0.3 1.0 CG1 A:VAL79 5.0 0.7 1.0

B.Barlaam, R.Casella, J.Cidado, C.Cook, C.De Savi, A.Dishington, C.S.Donald, L.Drew, A.D.Ferguson, D.Ferguson, S.Glossop, T.Grebe, C.Gu, S.Hande, J.Hawkins, A.W.Hird, J.Holmes, J.Horstick, Y.Jiang, M.L.Lamb, T.M.Mcguire, J.E.Moore, N.O'connell, A.Pike, K.G.Pike, T.Proia, B.Roberts, M.San Martin, U.Sarkar, W.Shao, D.Stead, N.Sumner, K.Thakur, M.M.Vasbinder, J.G.Varnes, J.Wang, L.Wang, D.Wu, L.Wu, B.Yang, T.Yao. Discovery of AZD4573, A Potent and Selective Inhibitor of CDK9 That Enables Short Duration of Target Engagement For the Treatment of Hematological Malignancies. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 33306391
DOI: 10.1021/ACS.JMEDCHEM.0C01754