Chlorine in PDB 8buc: Structure of DDB1 Bound to DCEMM3-Engaged CDK12-Cyclin K

All present enzymatic activity of Structure of DDB1 Bound to DCEMM3-Engaged CDK12-Cyclin K:
2.7.11.22; 2.7.11.23;

The structure of Structure of DDB1 Bound to DCEMM3-Engaged CDK12-Cyclin K, PDB code: 8buc was solved by Z.Kozicka, G.Kempf, V.Focht, N.H.Thoma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.78 / 3.85
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	249.773, 249.773, 218.027, 90, 90, 120
R / Rfree (%)	18.1 / 22.4

The binding sites of Chlorine atom in the Structure of DDB1 Bound to DCEMM3-Engaged CDK12-Cyclin K (pdb code 8buc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of DDB1 Bound to DCEMM3-Engaged CDK12-Cyclin K, PDB code: 8buc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of DDB1 Bound to DCEMM3-Engaged CDK12-Cyclin K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of DDB1 Bound to DCEMM3-Engaged CDK12-Cyclin K within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1101 b:125.3 occ:1.00 CL1 B:RKO1101 0.0 125.3 1.0 C4 B:RKO1101 1.7 104.3 1.0 C3 B:RKO1101 2.7 115.9 1.0 C5 B:RKO1101 2.7 116.8 1.0 H2 B:RKO1101 2.8 139.1 0.0 H3 B:RKO1101 2.8 140.1 0.0 HB2 B:PHE813 3.0 133.3 0.0 HB3 B:PHE813 3.3 133.3 0.0 HG21 B:VAL787 3.4 130.2 0.0 HD2 B:LYS756 3.4 155.2 0.0 CB B:PHE813 3.4 111.1 1.0 CG B:PHE813 3.5 118.9 1.0 CD1 B:PHE813 3.9 113.1 1.0 HD11 B:LEU866 3.9 126.5 0.0 N2 B:RKO1101 4.0 124.0 1.0 HD1 B:PHE813 4.0 135.8 0.0 C6 B:RKO1101 4.0 107.5 1.0 HB3 B:ALA754 4.0 149.0 0.0 CD2 B:PHE813 4.1 137.6 1.0 HZ2 B:LYS756 4.2 164.2 0.0 CG2 B:VAL787 4.3 108.5 1.0 HD2 B:PHE813 4.3 165.1 0.0 CD B:LYS756 4.4 129.3 1.0 HD13 B:LEU866 4.4 126.5 0.0 HG22 B:VAL787 4.4 130.2 0.0 O B:GLU814 4.4 139.9 1.0 HG3 B:LYS756 4.4 154.7 0.0 C2 B:RKO1101 4.4 116.7 1.0 CD1 B:LEU866 4.6 105.4 1.0 HB1 B:ALA876 4.6 190.0 0.0 CE1 B:PHE813 4.7 118.2 1.0 HG11 B:VAL787 4.7 147.6 0.0 HG23 B:VAL787 4.7 130.2 0.0 HG11 B:VAL741 4.7 144.8 0.0 H4 B:RKO1101 4.7 129.1 0.0 CE2 B:PHE813 4.8 139.0 1.0 HE3 B:LYS756 4.8 169.7 0.0 CG B:LYS756 4.9 128.9 1.0 CA B:PHE813 4.9 109.0 1.0 NZ B:LYS756 4.9 136.8 1.0 HG2 B:LYS756 4.9 154.7 0.0 CB B:ALA754 4.9 124.2 1.0 HD3 B:LYS756 5.0 155.2 0.0 CE B:LYS756 5.0 141.4 1.0 HD12 B:LEU866 5.0 126.5 0.0

Chlorine binding site 2 out of 3 in the Structure of DDB1 Bound to DCEMM3-Engaged CDK12-Cyclin K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of DDB1 Bound to DCEMM3-Engaged CDK12-Cyclin K within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl1101 b:116.2 occ:1.00 CL1 E:RKO1101 0.0 116.2 1.0 C4 E:RKO1101 1.7 109.6 1.0 C3 E:RKO1101 2.7 136.5 1.0 C5 E:RKO1101 2.7 97.8 1.0 H2 E:RKO1101 2.8 163.8 0.0 H3 E:RKO1101 2.8 117.4 0.0 HB2 E:PHE813 3.0 131.3 0.0 HB3 E:PHE813 3.2 131.3 0.0 HG21 E:VAL787 3.3 129.8 0.0 HB3 E:ALA754 3.5 147.9 0.0 CB E:PHE813 3.5 109.4 1.0 CG E:PHE813 3.8 108.5 1.0 O E:GLU814 3.9 132.2 1.0 N2 E:RKO1101 4.0 143.8 1.0 C6 E:RKO1101 4.0 110.0 1.0 HD11 E:LEU866 4.0 141.8 0.0 CG2 E:VAL787 4.1 108.2 1.0 HG22 E:VAL787 4.2 129.8 0.0 HD1 E:PHE813 4.2 132.2 0.0 CD1 E:PHE813 4.2 110.2 1.0 HE3 E:LYS756 4.2 161.1 0.0 HD13 E:LEU866 4.2 141.8 0.0 CB E:ALA754 4.4 123.2 1.0 C2 E:RKO1101 4.4 131.9 1.0 CD2 E:PHE813 4.4 124.6 1.0 HG23 E:VAL787 4.5 129.8 0.0 CD1 E:LEU866 4.5 118.2 1.0 HB1 E:ALA754 4.6 147.9 0.0 HD2 E:PHE813 4.6 149.5 0.0 HB1 E:ALA876 4.7 127.7 0.0 HB2 E:ALA754 4.7 147.9 0.0 H4 E:RKO1101 4.7 132.0 0.0 HG11 E:VAL741 4.8 130.6 0.0 HG3 E:LYS756 4.8 142.9 0.0 O E:ALA754 4.9 102.0 1.0 HD12 E:LEU866 4.9 141.8 0.0 CA E:PHE813 4.9 119.5 1.0 HB2 E:ALA876 5.0 127.7 0.0

Chlorine binding site 3 out of 3 in the Structure of DDB1 Bound to DCEMM3-Engaged CDK12-Cyclin K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of DDB1 Bound to DCEMM3-Engaged CDK12-Cyclin K within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl1101 b:102.1 occ:1.00 CL1 H:RKO1101 0.0 102.1 1.0 C4 H:RKO1101 1.7 114.5 1.0 C3 H:RKO1101 2.7 132.5 1.0 C5 H:RKO1101 2.7 109.7 1.0 H2 H:RKO1101 2.8 159.0 0.0 H3 H:RKO1101 2.8 131.6 0.0 HB3 H:PHE813 3.0 136.6 0.0 HD11 H:LEU866 3.4 129.2 0.0 HB2 H:PHE813 3.5 136.6 0.0 HB3 H:ALA754 3.5 147.1 0.0 CB H:PHE813 3.6 113.9 1.0 HG21 H:VAL787 3.6 114.7 0.0 O H:GLU814 3.7 151.5 1.0 HD13 H:LEU866 3.7 129.2 0.0 N2 H:RKO1101 4.0 133.3 1.0 C6 H:RKO1101 4.0 123.8 1.0 CD1 H:LEU866 4.0 107.7 1.0 HG22 H:VAL787 4.0 114.7 0.0 CG H:PHE813 4.0 105.8 1.0 HD1 H:PHE813 4.1 135.8 0.0 CG2 H:VAL787 4.2 95.5 1.0 HG23 H:VAL787 4.3 114.7 0.0 CD1 H:PHE813 4.3 113.2 1.0 CB H:ALA754 4.3 122.5 1.0 C2 H:RKO1101 4.4 130.0 1.0 HD12 H:LEU866 4.4 129.2 0.0 HB2 H:ALA754 4.5 147.1 0.0 HA H:TYR815 4.6 152.8 0.0 H H:MET816 4.6 146.2 0.0 HB1 H:ALA754 4.6 147.1 0.0 HB1 H:ALA876 4.7 157.6 0.0 HD21 H:LEU866 4.7 124.9 0.0 H4 H:RKO1101 4.7 148.6 0.0 C H:GLU814 4.8 135.4 1.0 CD2 H:PHE813 4.8 110.8 1.0 CA H:PHE813 5.0 111.2 1.0

Z.Kozicka, G.Kempf, G.Petzold, N.H.Thoma. Structure of DDB1 Bound to Z11-Engaged CDK12-Cyclin K To Be Published.