Chlorine in PDB 5acb: Crystal Structure of the Human CDK12-Cyclink Complex

All present enzymatic activity of Crystal Structure of the Human CDK12-Cyclink Complex:
2.7.11.22;

The structure of Crystal Structure of the Human CDK12-Cyclink Complex, PDB code: 5acb was solved by S.E.Dixon Clarke, J.M.Elkins, A.C.W.Pike, A.Mackenzie, S.Goubin, C.Strain-Damerell, P.Mahajan, C.Tallant, R.Chalk, H.Wiggers, J.Kopec, F.Fitzpatrick, N.Burgess-Brown, E.P.Carpenter, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, A.Bullock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.38 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.780, 148.690, 91.580, 90.00, 93.81, 90.00
R / Rfree (%)	22.14 / 26.187

The binding sites of Chlorine atom in the Crystal Structure of the Human CDK12-Cyclink Complex (pdb code 5acb). 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 the Human CDK12-Cyclink Complex, PDB code: 5acb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Human CDK12-Cyclink Complex


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 the Human CDK12-Cyclink Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl2000 b:87.5 occ:1.00 CL5 C:5I12000 0.0 87.5 1.0 C5 C:5I12000 1.7 72.7 1.0 C6 C:5I12000 2.6 71.0 1.0 C4 C:5I12000 2.8 72.0 1.0 CBE C:5I12000 3.0 73.5 1.0 CAI C:5I12000 3.2 72.6 1.0 CB C:PHE813 3.5 54.0 1.0 CG C:PHE813 3.6 53.6 1.0 CD2 C:PHE813 3.9 53.7 1.0 N1 C:5I12000 4.0 68.3 1.0 N3 C:5I12000 4.0 69.8 1.0 CB C:ALA754 4.0 53.0 1.0 CD1 C:PHE813 4.1 52.8 1.0 NBK C:5I12000 4.2 73.9 1.0 CG1 C:VAL787 4.2 60.9 1.0 CE C:LYS756 4.3 52.1 1.0 CAV C:5I12000 4.4 72.7 1.0 C2 C:5I12000 4.5 69.0 1.0 CD1 C:LEU866 4.5 51.1 1.0 CE2 C:PHE813 4.6 54.4 1.0 O C:GLU814 4.7 58.5 1.0 CE1 C:PHE813 4.9 52.4 1.0 CAW C:5I12000 4.9 73.6 1.0 CA C:PHE813 4.9 54.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Human CDK12-Cyclink Complex


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 the Human CDK12-Cyclink Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl2000 b:89.1 occ:1.00 CL5 D:5I12000 0.0 89.1 1.0 C5 D:5I12000 1.7 76.0 1.0 C6 D:5I12000 2.6 73.7 1.0 C4 D:5I12000 2.8 76.0 1.0 CBE D:5I12000 3.0 76.0 1.0 CAI D:5I12000 3.2 75.5 1.0 CB D:PHE813 3.5 62.1 1.0 CG D:PHE813 3.8 62.1 1.0 N1 D:5I12000 3.9 71.8 1.0 N3 D:5I12000 4.0 74.8 1.0 CG1 D:VAL787 4.1 72.2 1.0 CB D:ALA754 4.1 59.2 1.0 CD2 D:PHE813 4.2 62.2 1.0 NBK D:5I12000 4.2 77.1 1.0 CD1 D:PHE813 4.3 62.1 1.0 CD1 D:LEU866 4.3 63.4 1.0 O D:GLU814 4.4 72.8 1.0 C2 D:5I12000 4.5 74.8 1.0 CAV D:5I12000 4.5 76.4 1.0 CE D:LYS756 4.7 68.7 1.0 CAW D:5I12000 4.9 77.2 1.0 CE2 D:PHE813 5.0 61.6 1.0

T.Zhang, N.Kwiatkowski, C.M.Olson, S.E.Dixon-Clarke, B.J.Abraham, A.K.Greifenberg, S.B.Ficarro, J.M.Elkins, Y.Liang, N.M.Hannett, T.Manz, M.Hao, B.Bartkowiak, A.L.Greenleaf, J.A.Marto, M.Geyer, A.N.Bullock, R.A.Young, N.S.Gray. Covalent Targeting of Remote Cysteine Residues to Develop CDK12 and CDK13 Inhibitors. Nat.Chem.Biol. V. 12 876 2016.
ISSN: ISSN 1552-4450
PubMed: 27571479
DOI: 10.1038/NCHEMBIO.2166