Magnesium in PDB 2iw9: Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor

All present enzymatic activity of Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor:
2.7.1.37;

The structure of Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor, PDB code: 2iw9 was solved by D.J.Pratt, J.Bentley, P.Jewsbury, F.T.Boyle, J.A.Endicott, M.E.M.Noble, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.00 / 2.0
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.758, 134.100, 148.120, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 24

The binding sites of Magnesium atom in the Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor (pdb code 2iw9). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor, PDB code: 2iw9:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1434 b:43.2 occ:1.00 O B:ILE206 2.3 34.7 1.0 O B:GLN203 2.3 36.8 1.0 O B:HOH2023 2.5 40.0 1.0 O B:MET200 2.7 40.5 1.0 C B:GLN203 3.5 36.8 1.0 C B:ILE206 3.5 35.0 1.0 C B:MET200 3.9 40.2 1.0 CB B:GLN203 4.0 36.4 1.0 CA B:GLN203 4.2 36.6 1.0 CG B:MET200 4.3 41.1 1.0 N B:GLN203 4.3 38.0 1.0 N B:ILE206 4.3 35.6 1.0 CA B:THR207 4.4 33.9 1.0 N B:THR207 4.4 34.4 1.0 CG2 B:THR207 4.5 34.5 1.0 C B:PRO204 4.5 36.9 1.0 N B:PRO204 4.6 36.8 1.0 CA B:ILE206 4.6 35.3 1.0 O B:PRO204 4.6 37.2 1.0 SD B:MET200 4.7 39.0 1.0 CA B:MET200 4.7 40.0 1.0 CA B:PRO204 4.7 37.0 1.0 N B:LYS201 4.8 40.5 1.0 N B:ASP205 4.9 36.6 1.0 CA B:LYS201 4.9 41.3 1.0 C B:LYS201 4.9 40.7 1.0 CB B:MET200 5.0 40.4 1.0 O B:LYS201 5.0 40.5 1.0

Magnesium binding site 2 out of 2 in the Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Human THR160-Phospho CDK2-Cyclin A Complexed with A Bisanilinopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1434 b:38.5 occ:1.00 O D:GLN203 2.2 35.8 1.0 O D:ILE206 2.4 35.1 1.0 O D:MET200 2.4 38.2 1.0 O D:HOH2007 2.6 40.0 1.0 C D:GLN203 3.4 36.1 1.0 C D:ILE206 3.6 35.2 1.0 C D:MET200 3.7 39.0 1.0 CB D:GLN203 4.0 35.7 1.0 CA D:GLN203 4.1 36.1 1.0 N D:GLN203 4.2 37.3 1.0 CG D:MET200 4.4 40.8 1.0 N D:ILE206 4.4 36.1 1.0 N D:PRO204 4.4 36.3 1.0 CA D:THR207 4.5 34.8 1.0 N D:THR207 4.5 35.2 1.0 N D:LYS201 4.5 38.8 1.0 CA D:PRO204 4.6 36.5 1.0 CG2 D:THR207 4.6 35.3 1.0 C D:PRO204 4.6 36.7 1.0 CA D:MET200 4.6 39.2 1.0 CA D:LYS201 4.6 39.7 1.0 CA D:ILE206 4.6 35.6 1.0 C D:LYS201 4.7 39.2 1.0 SD D:MET200 4.8 44.8 1.0 O D:LYS201 4.9 39.2 1.0 O D:PRO204 4.9 36.1 1.0 N D:ASP205 4.9 36.4 1.0 CB D:MET200 4.9 39.7 1.0

D.J.Pratt, J.Bentley, P.Jewsbury, F.T.Boyle, J.A.Endicott, M.E.M.Noble. Dissecting the Determinants of Cyclin-Dependent Kinase 2 and Cyclin-Dependent Kinase 4 Inhibitor Selectivity. J.Med.Chem. V. 49 5470 2006.
ISSN: ISSN 0022-2623
PubMed: 16942020
DOI: 10.1021/JM060216X