Chlorine in PDB 8buq: Structure of DDB1 Bound to DS43-Engaged CDK12-Cyclin K

All present enzymatic activity of Structure of DDB1 Bound to DS43-Engaged CDK12-Cyclin K:
2.7.11.22; 2.7.11.23;

The structure of Structure of DDB1 Bound to DS43-Engaged CDK12-Cyclin K, PDB code: 8buq 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)	54.30 / 3.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	250.162, 250.162, 218.849, 90, 90, 120
R / Rfree (%)	19.5 / 21.6

The binding sites of Chlorine atom in the Structure of DDB1 Bound to DS43-Engaged CDK12-Cyclin K (pdb code 8buq). 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 DS43-Engaged CDK12-Cyclin K, PDB code: 8buq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of DDB1 Bound to DS43-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 DS43-Engaged CDK12-Cyclin K within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1101 b:180.4 occ:1.00 CL1 B:RQ91101 0.0 180.4 1.0 C14 B:RQ91101 1.7 128.6 1.0 HD3 A:ARG947 2.7 140.6 0.0 C15 B:RQ91101 2.7 127.0 1.0 C13 B:RQ91101 2.7 128.1 1.0 H15 B:RQ91101 2.8 152.9 0.0 H14 B:RQ91101 2.8 154.3 0.0 HD2 A:ARG928 3.1 153.4 0.0 HD2 A:ARG947 3.2 140.6 0.0 CD A:ARG947 3.2 116.8 1.0 HG3 A:ARG928 3.3 165.1 0.0 HB3 A:ARG928 3.3 148.8 0.0 NE A:ARG947 3.4 114.3 1.0 HA B:ILE733 3.5 143.4 0.0 HH11 A:ARG947 3.5 136.4 0.0 CZ A:ARG947 3.7 112.4 1.0 O B:ILE733 3.7 119.6 1.0 NH1 A:ARG947 3.7 113.2 1.0 CG A:ARG928 3.8 137.2 1.0 HE A:ARG947 3.9 137.7 0.0 CD A:ARG928 3.9 127.4 1.0 C10 B:RQ91101 4.0 129.3 1.0 C12 B:RQ91101 4.0 127.0 1.0 CB A:ARG928 4.1 123.6 1.0 O B:ILE732 4.1 120.9 1.0 HH12 A:ARG947 4.2 136.4 0.0 HD21 A:ASN907 4.2 145.1 0.0 CA B:ILE733 4.4 119.0 1.0 C B:ILE733 4.4 119.4 1.0 NH2 A:ARG947 4.5 109.4 1.0 C11 B:RQ91101 4.5 125.0 1.0 HB2 A:ARG928 4.5 148.8 0.0 NE A:ARG928 4.6 126.9 1.0 HD3 A:ARG928 4.6 153.4 0.0 CG A:ARG947 4.7 113.5 1.0 H13 B:RQ91101 4.7 152.9 0.0 ND2 A:ASN907 4.7 120.5 1.0 HG2 A:ARG928 4.8 165.1 0.0 HH21 A:ARG947 4.8 131.8 0.0 HE A:ARG928 4.8 152.8 0.0 HG2 A:ARG947 4.8 136.8 0.0 HD1 A:PHE949 4.8 156.6 0.0 HH22 A:ARG947 4.9 131.8 0.0

Chlorine binding site 2 out of 3 in the Structure of DDB1 Bound to DS43-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 DS43-Engaged CDK12-Cyclin K within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl1101 b:181.3 occ:1.00 CL1 E:RQ91101 0.0 181.3 1.0 C14 E:RQ91101 1.7 127.1 1.0 C15 E:RQ91101 2.7 128.3 1.0 C13 E:RQ91101 2.7 124.5 1.0 HD3 D:ARG947 2.8 130.1 0.0 H15 E:RQ91101 2.8 154.5 0.0 H14 E:RQ91101 2.8 149.9 0.0 HD2 D:ARG928 2.9 140.1 0.0 HD2 D:ARG947 3.1 130.1 0.0 CD D:ARG947 3.3 108.0 1.0 HG3 D:ARG928 3.3 135.9 0.0 HB3 D:ARG928 3.3 126.2 0.0 O E:ILE733 3.4 121.8 1.0 HA E:ILE733 3.6 139.7 0.0 NE D:ARG947 3.7 107.1 1.0 CD D:ARG928 3.7 116.3 1.0 CG D:ARG928 3.8 112.8 1.0 C10 E:RQ91101 4.0 128.3 1.0 C12 E:RQ91101 4.0 125.7 1.0 HH11 D:ARG947 4.0 124.5 0.0 CB D:ARG928 4.0 104.7 1.0 HE D:ARG947 4.0 129.1 0.0 HD1 D:PHE949 4.1 141.7 0.0 CZ D:ARG947 4.1 105.7 1.0 NH1 D:ARG947 4.3 103.4 1.0 C E:ILE733 4.3 117.0 1.0 CA E:ILE733 4.4 116.0 1.0 HD3 D:ARG928 4.4 140.1 0.0 NE D:ARG928 4.4 117.5 1.0 O E:ILE732 4.5 114.8 1.0 C11 E:RQ91101 4.5 131.2 1.0 HE1 D:PHE949 4.5 143.0 0.0 HB2 D:ARG928 4.6 126.2 0.0 CG D:ARG947 4.7 108.1 1.0 H13 E:RQ91101 4.7 151.3 0.0 HE D:ARG928 4.7 141.5 0.0 CD1 D:PHE949 4.7 117.6 1.0 HA D:PHE949 4.7 135.6 0.0 HG2 D:ARG947 4.7 130.2 0.0 HG2 D:ARG928 4.7 135.9 0.0 HH11 D:ARG928 4.8 146.8 0.0 HH12 D:ARG947 4.8 124.5 0.0 HG22 E:ILE733 4.9 140.5 0.0 HB E:ILE733 4.9 138.8 0.0 CE1 D:PHE949 5.0 118.8 1.0 HD21 D:ASN907 5.0 158.2 0.0

Chlorine binding site 3 out of 3 in the Structure of DDB1 Bound to DS43-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 DS43-Engaged CDK12-Cyclin K within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl1101 b:159.3 occ:1.00 CL1 H:RQ91101 0.0 159.3 1.0 C14 H:RQ91101 1.7 117.6 1.0 HD3 G:ARG947 2.7 132.6 0.0 C15 H:RQ91101 2.7 118.7 1.0 C13 H:RQ91101 2.7 116.4 1.0 H15 H:RQ91101 2.8 142.9 0.0 H14 H:RQ91101 2.8 140.2 0.0 HD2 G:ARG928 2.9 137.6 0.0 CD G:ARG947 3.3 110.1 1.0 HD2 G:ARG947 3.3 132.6 0.0 HG3 G:ARG928 3.4 146.1 0.0 HB3 G:ARG928 3.4 137.5 0.0 NE G:ARG947 3.4 109.2 1.0 HH11 G:ARG947 3.5 128.6 0.0 CZ G:ARG947 3.6 109.5 1.0 O H:ILE733 3.6 118.7 1.0 HA H:ILE733 3.6 131.0 0.0 NH1 G:ARG947 3.6 106.7 1.0 CD G:ARG928 3.7 114.2 1.0 HE G:ARG947 3.8 131.6 0.0 CG G:ARG928 3.9 121.3 1.0 C10 H:RQ91101 4.0 118.4 1.0 C12 H:RQ91101 4.0 116.7 1.0 CB G:ARG928 4.1 114.2 1.0 HH12 G:ARG947 4.1 128.6 0.0 O H:ILE732 4.1 109.6 1.0 NE G:ARG928 4.4 127.3 1.0 C H:ILE733 4.4 110.5 1.0 NH2 G:ARG947 4.4 109.6 1.0 HD21 G:ASN907 4.4 133.2 0.0 CA H:ILE733 4.4 108.8 1.0 HD3 G:ARG928 4.4 137.6 0.0 C11 H:RQ91101 4.5 116.7 1.0 HD1 G:PHE949 4.5 136.6 0.0 HE G:ARG928 4.6 153.3 0.0 CG G:ARG947 4.7 106.7 1.0 HB2 G:ARG928 4.7 137.5 0.0 H13 H:RQ91101 4.7 140.6 0.0 HH21 G:ARG947 4.7 132.0 0.0 HH11 G:ARG928 4.8 144.1 0.0 HG2 G:ARG928 4.8 146.1 0.0 HH22 G:ARG947 4.8 132.0 0.0 HG2 G:ARG947 4.9 128.5 0.0 ND2 G:ASN907 4.9 110.6 1.0 HE1 G:PHE949 4.9 137.0 0.0 HA G:ARG928 5.0 126.2 0.0 CZ G:ARG928 5.0 118.6 1.0 H16 H:RQ91101 5.0 155.1 0.0

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