Magnesium in PDB 6b3e: Crystal Structure of Human CDK12/Cyclink in Complex with An Inhibitor

All present enzymatic activity of Crystal Structure of Human CDK12/Cyclink in Complex with An Inhibitor:
2.7.11.22; 2.7.11.23;

The structure of Crystal Structure of Human CDK12/Cyclink in Complex with An Inhibitor, PDB code: 6b3e was solved by A.D.Ferguson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	88.08 / 3.06
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	50.140, 77.260, 90.640, 76.53, 85.28, 78.22
R / Rfree (%)	19 / 21.2

The structure of Crystal Structure of Human CDK12/Cyclink in Complex with An Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Magnesium atom in the Crystal Structure of Human CDK12/Cyclink in Complex with An Inhibitor (pdb code 6b3e). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Human CDK12/Cyclink in Complex with An Inhibitor, PDB code: 6b3e:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Human CDK12/Cyclink in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human CDK12/Cyclink in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1101 b:73.4 occ:1.00 OD2 A:ASP877 2.1 94.3 1.0 OD2 A:ASP859 2.7 73.4 1.0 CG A:ASP877 3.1 79.0 1.0 OD1 A:ASP877 3.3 79.7 1.0 CG A:ASP859 4.0 73.7 1.0 OG1 A:THR737 4.3 0.7 1.0 ND2 A:ASN864 4.4 65.1 1.0 CB A:ASP877 4.4 56.9 1.0 OD1 A:ASN864 4.8 63.0 1.0 OD1 A:ASP859 4.8 74.7 1.0 CB A:ASP859 4.8 62.9 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Human CDK12/Cyclink in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human CDK12/Cyclink in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1101 b:83.6 occ:1.00 OD2 C:ASP877 2.6 83.5 1.0 OD2 C:ASP859 2.9 92.0 1.0 CG C:ASP877 3.7 80.1 1.0 CG C:ASP859 4.2 88.3 1.0 OD1 C:ASP877 4.2 82.9 1.0 ND2 C:ASN864 4.4 81.2 1.0 NZ C:LYS861 4.5 82.4 1.0 CE C:LYS861 4.5 72.4 1.0 OD1 C:ASP859 4.8 89.5 1.0 OD1 C:ASN864 4.8 75.0 1.0 CB C:ASP877 5.0 68.5 1.0

J.W.Johannes, C.R.Denz, N.Su, A.Wu, A.C.Impastato, S.Mlynarski, J.G.Varnes, D.B.Prince, J.Cidado, N.Gao, M.Haddrick, N.H.Jones, S.Li, X.Li, Y.Liu, T.B.Nguyen, N.O'connell, E.Rivers, D.W.Robbins, R.Tomlinson, T.Yao, X.Zhu, A.D.Ferguson, M.L.Lamb, J.I.Manchester, S.Guichard. Structure-Based Design of Selective Noncovalent CDK12 Inhibitors. Chemmedchem V. 13 231 2018.
ISSN: ESSN 1860-7187
PubMed: 29266803
DOI: 10.1002/CMDC.201700695