Chlorine in PDB 7nxj: Crystal Structure of Human CDK13/Cyclin K in Complex with the Inhibitor THZ531

All present enzymatic activity of Crystal Structure of Human CDK13/Cyclin K in Complex with the Inhibitor THZ531:
2.7.11.22; 2.7.11.23;

The structure of Crystal Structure of Human CDK13/Cyclin K in Complex with the Inhibitor THZ531, PDB code: 7nxj was solved by K.Anand, A.K.Greifenberg, I.H.Kaltheuner, M.Geyer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.86 / 2.36
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.88, 149.45, 92.01, 90, 94.61, 90
R / Rfree (%)	21.2 / 25.2

The binding sites of Chlorine atom in the Crystal Structure of Human CDK13/Cyclin K in Complex with the Inhibitor THZ531 (pdb code 7nxj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human CDK13/Cyclin K in Complex with the Inhibitor THZ531, PDB code: 7nxj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human CDK13/Cyclin K in Complex with the Inhibitor THZ531


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human CDK13/Cyclin K in Complex with the Inhibitor THZ531 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2000 b:75.4 occ:1.00 CL5 A:5I12000 0.0 75.4 1.0 C5 A:5I12000 1.7 71.0 1.0 C6 A:5I12000 2.7 72.5 1.0 C4 A:5I12000 2.7 74.7 1.0 CBE A:5I12000 2.9 69.2 1.0 CAI A:5I12000 3.1 73.0 1.0 CD1 A:ILE765 3.6 70.6 1.0 CG1 A:ILE765 3.7 68.1 1.0 CB A:PHE791 3.7 68.6 1.0 CG A:PHE791 3.8 71.0 1.0 O A:HOH2110 3.9 65.6 1.0 N1 A:5I12000 4.0 74.6 1.0 N3 A:5I12000 4.0 72.5 1.0 CD1 A:LEU844 4.1 70.6 1.0 CD2 A:PHE791 4.1 72.8 1.0 NBK A:5I12000 4.2 72.5 1.0 CD1 A:PHE791 4.3 69.3 1.0 C2 A:5I12000 4.4 73.0 1.0 CAV A:5I12000 4.5 72.4 1.0 CB A:ALA732 4.7 76.3 1.0 O A:GLU792 4.7 74.3 1.0 CE2 A:PHE791 4.8 72.6 1.0 CB A:ALA854 4.9 64.1 1.0 CAW A:5I12000 5.0 72.2 1.0 CB A:ILE765 5.0 67.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human CDK13/Cyclin K in Complex with the Inhibitor THZ531


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human CDK13/Cyclin K in Complex with the Inhibitor THZ531 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl2000 b:59.7 occ:1.00 CL5 C:5I12000 0.0 59.7 1.0 C5 C:5I12000 1.8 50.9 1.0 C6 C:5I12000 2.7 53.6 1.0 C4 C:5I12000 2.8 57.9 1.0 CBE C:5I12000 3.1 63.3 1.0 CAI C:5I12000 3.2 56.9 1.0 CB C:PHE791 3.6 52.5 1.0 CG C:PHE791 3.7 53.7 1.0 CG1 C:ILE765 3.8 53.3 1.0 O C:HOH2115 3.8 56.3 1.0 CD1 C:ILE765 3.9 55.3 1.0 N1 C:5I12000 4.0 54.9 1.0 N3 C:5I12000 4.0 57.9 1.0 CD2 C:PHE791 4.1 54.8 1.0 CD1 C:PHE791 4.2 51.9 1.0 CD1 C:LEU844 4.2 56.6 1.0 NBK C:5I12000 4.3 65.9 1.0 CB C:ALA732 4.4 52.4 1.0 C2 C:5I12000 4.5 54.8 1.0 CAV C:5I12000 4.6 58.8 1.0 CE C:LYS734 4.7 61.2 1.0 O C:GLU792 4.7 59.8 1.0 CB C:ALA854 4.8 52.6 1.0 CE2 C:PHE791 4.8 54.0 1.0 CE1 C:PHE791 4.9 50.0 1.0 CB C:ILE765 4.9 56.4 1.0

B.Jiang, J.Jiang, I.H.Kaltheuner, A.B.Iniguez, K.Anand, F.M.Ferguson, S.B.Ficarro, B.K.A.Seong, A.K.Greifenberg, S.Dust, N.P.Kwiatkowski, J.A.Marto, K.Stegmaier, T.Zhang, M.Geyer, N.S.Gray. Structure-Activity Relationship Study of THZ531 Derivatives Enables the Discovery of Bsj-01-175 As A Dual CDK12/13 Covalent Inhibitor with Efficacy in Ewing Sarcoma. Eur.J.Med.Chem. V. 221 13481 2021.
ISSN: ISSN 0223-5234
PubMed: 33945934
DOI: 10.1016/J.EJMECH.2021.113481