Chlorine in PDB 7nxk: Crystal Structure of Human CDK12/Cyclin K in Complex with the Inhibitor Bsj-01-175

All present enzymatic activity of Crystal Structure of Human CDK12/Cyclin K in Complex with the Inhibitor Bsj-01-175:
2.7.11.22; 2.7.11.23;

The structure of Crystal Structure of Human CDK12/Cyclin K in Complex with the Inhibitor Bsj-01-175, PDB code: 7nxk was solved by K.Anand, S.Dust, I.H.Kaltheuner, M.Geyer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.00 / 3.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	50.21, 77.46, 91.53, 103.61, 85.89, 102.56
R / Rfree (%)	22 / 26.4

The binding sites of Chlorine atom in the Crystal Structure of Human CDK12/Cyclin K in Complex with the Inhibitor Bsj-01-175 (pdb code 7nxk). 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 CDK12/Cyclin K in Complex with the Inhibitor Bsj-01-175, PDB code: 7nxk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human CDK12/Cyclin K in Complex with the Inhibitor Bsj-01-175


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 CDK12/Cyclin K in Complex with the Inhibitor Bsj-01-175 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2000 b:108.5 occ:1.00 CL1 A:UUB2000 0.0 108.5 1.0 C15 A:UUB2000 1.8 73.5 1.0 C10 A:UUB2000 2.7 76.8 1.0 C14 A:UUB2000 2.7 66.6 1.0 C9 A:UUB2000 3.0 83.5 1.0 C8 A:UUB2000 3.1 91.8 1.0 CB A:ALA754 3.5 70.8 1.0 CB A:PHE813 3.8 82.4 1.0 N11 A:UUB2000 3.9 77.0 1.0 N13 A:UUB2000 4.0 68.1 1.0 C5 A:UUB2000 4.0 88.2 1.0 N7 A:UUB2000 4.1 96.7 1.0 CG A:PHE813 4.2 84.2 1.0 CD1 A:PHE813 4.3 75.0 1.0 C12 A:UUB2000 4.5 74.2 1.0 C4 A:UUB2000 4.6 81.1 1.0 H39 A:UUB2000 4.6 116.0 1.0 O A:GLU814 4.8 92.4 1.0 CD1 A:LEU866 4.8 72.7 1.0 CA A:ALA754 4.9 72.5 1.0 C6 A:UUB2000 4.9 87.7 1.0 CG1 A:VAL741 5.0 81.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human CDK12/Cyclin K in Complex with the Inhibitor Bsj-01-175


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 CDK12/Cyclin K in Complex with the Inhibitor Bsj-01-175 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl2000 b:89.5 occ:1.00 CL1 C:UUB2000 0.0 89.5 1.0 C15 C:UUB2000 1.8 93.1 1.0 C14 C:UUB2000 2.7 92.0 1.0 C10 C:UUB2000 2.7 93.8 1.0 C8 C:UUB2000 2.9 94.4 1.0 C9 C:UUB2000 3.1 92.8 1.0 CB C:PHE813 3.5 88.2 1.0 CG C:PHE813 3.9 87.6 1.0 N13 C:UUB2000 3.9 91.5 1.0 N11 C:UUB2000 3.9 94.0 1.0 N7 C:UUB2000 4.2 99.5 1.0 CD2 C:PHE813 4.3 85.3 1.0 CD1 C:LEU866 4.3 82.7 1.0 CG2 C:VAL787 4.3 80.2 1.0 CB C:ALA754 4.4 94.7 1.0 C12 C:UUB2000 4.4 91.0 1.0 CD1 C:PHE813 4.5 79.9 1.0 C5 C:UUB2000 4.5 92.3 1.0 H39 C:UUB2000 4.6 119.3 1.0 O C:GLU814 4.7 104.5 1.0 CA C:PHE813 4.9 85.8 1.0 C4 C:UUB2000 5.0 93.9 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