Magnesium in PDB 4eom: Thr 160 Phosphorylated CDK2 H84S, Q85M, Q131E - Human Cyclin A3 Complex with Atp

All present enzymatic activity of Thr 160 Phosphorylated CDK2 H84S, Q85M, Q131E - Human Cyclin A3 Complex with Atp:
2.7.11.22;

The structure of Thr 160 Phosphorylated CDK2 H84S, Q85M, Q131E - Human Cyclin A3 Complex with Atp, PDB code: 4eom was solved by A.Echalier, E.Cot, A.Camasses, E.Hodimont, F.Hoh, F.Sheinerman, L.Krasinska, D.Fisher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.020, 134.040, 149.000, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 24.3

The binding sites of Magnesium atom in the Thr 160 Phosphorylated CDK2 H84S, Q85M, Q131E - Human Cyclin A3 Complex with Atp (pdb code 4eom). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Thr 160 Phosphorylated CDK2 H84S, Q85M, Q131E - Human Cyclin A3 Complex with Atp, PDB code: 4eom:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Thr 160 Phosphorylated CDK2 H84S, Q85M, Q131E - Human Cyclin A3 Complex with Atp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Thr 160 Phosphorylated CDK2 H84S, Q85M, Q131E - Human Cyclin A3 Complex with Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:38.4 occ:1.00 O3G A:ATP301 2.1 51.4 0.3 O1A A:ATP301 2.2 42.5 1.0 OD1 A:ASN132 2.2 21.6 1.0 O A:HOH438 2.2 29.1 1.0 OD2 A:ASP145 2.3 28.3 1.0 O1B A:ATP301 2.3 52.4 1.0 CG A:ASN132 3.2 23.1 1.0 PG A:ATP301 3.2 51.2 0.3 CG A:ASP145 3.3 26.9 1.0 PB A:ATP301 3.4 50.4 1.0 PA A:ATP301 3.5 43.5 1.0 O3B A:ATP301 3.5 52.4 1.0 ND2 A:ASN132 3.5 18.9 1.0 O2G A:ATP301 3.6 50.9 0.3 CB A:ASP145 3.7 21.7 1.0 O3A A:ATP301 3.8 48.2 1.0 C5' A:ATP301 4.4 42.3 1.0 OD1 A:ASP145 4.4 30.8 1.0 O5' A:ATP301 4.5 43.8 1.0 CG A:GLU131 4.5 30.9 1.0 OE1 A:GLU131 4.5 41.8 1.0 O3' A:ATP301 4.5 37.8 1.0 O1G A:ATP301 4.5 50.8 0.3 CB A:ASN132 4.5 22.1 1.0 O2A A:ATP301 4.6 40.5 1.0 O2B A:ATP301 4.8 52.4 1.0 O A:GLU131 4.8 23.6 1.0 CE A:LYS129 4.8 25.8 1.0 CA A:ASN132 4.9 22.6 1.0 C3' A:ATP301 4.9 38.9 1.0 CD A:GLU131 5.0 38.8 1.0

Magnesium binding site 2 out of 3 in the Thr 160 Phosphorylated CDK2 H84S, Q85M, Q131E - Human Cyclin A3 Complex with Atp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Thr 160 Phosphorylated CDK2 H84S, Q85M, Q131E - Human Cyclin A3 Complex with Atp within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg302 b:62.6 occ:1.00 O2B C:ATP301 2.2 67.8 1.0 OD1 C:ASN132 2.2 33.9 1.0 O1A C:ATP301 2.5 63.4 1.0 OD2 C:ASP145 2.5 42.0 1.0 CG C:ASN132 3.2 34.8 1.0 PB C:ATP301 3.5 67.9 1.0 CG C:ASP145 3.5 42.2 1.0 ND2 C:ASN132 3.6 33.7 1.0 PA C:ATP301 3.7 63.0 1.0 O3A C:ATP301 3.9 65.2 1.0 C5' C:ATP301 4.0 58.9 1.0 CB C:ASP145 4.1 39.1 1.0 OE1 C:GLU131 4.1 51.0 1.0 O1B C:ATP301 4.2 68.4 1.0 CG C:GLU131 4.4 44.7 1.0 O5' C:ATP301 4.4 61.1 1.0 O2G C:ATP301 4.5 66.5 0.3 CE C:LYS129 4.5 43.2 1.0 OD1 C:ASP145 4.5 44.0 1.0 CB C:ASN132 4.6 35.0 1.0 CD C:GLU131 4.7 50.8 1.0 O3B C:ATP301 4.7 66.7 1.0 O3' C:ATP301 4.8 56.5 1.0 OD2 C:ASP127 4.8 44.8 1.0 O C:GLU131 4.8 37.9 1.0 CA C:ASN132 4.9 35.9 1.0 NZ C:LYS129 5.0 46.7 1.0 O2A C:ATP301 5.0 62.9 1.0

Magnesium binding site 3 out of 3 in the Thr 160 Phosphorylated CDK2 H84S, Q85M, Q131E - Human Cyclin A3 Complex with Atp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Thr 160 Phosphorylated CDK2 H84S, Q85M, Q131E - Human Cyclin A3 Complex with Atp within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg501 b:51.5 occ:1.00 O D:GLN203 2.4 48.6 1.0 O D:ILE206 2.5 45.7 1.0 O D:MET200 2.6 50.9 1.0 C D:GLN203 3.6 47.3 1.0 C D:ILE206 3.7 45.2 1.0 C D:MET200 3.8 51.2 1.0 CB D:GLN203 4.2 44.5 1.0 CA D:GLN203 4.3 46.0 1.0 N D:GLN203 4.3 47.9 1.0 CG D:MET200 4.4 51.8 1.0 CA D:THR207 4.4 46.7 1.0 N D:ILE206 4.5 45.1 1.0 N D:THR207 4.5 45.6 1.0 CA D:LYS201 4.6 54.5 1.0 CG2 D:THR207 4.6 49.6 1.0 N D:LYS201 4.6 52.6 1.0 N D:PRO204 4.6 47.5 1.0 C D:LYS201 4.7 53.9 1.0 C D:PRO204 4.7 48.9 1.0 CA D:ILE206 4.7 44.6 1.0 CA D:PRO204 4.7 48.9 1.0 CA D:MET200 4.8 50.0 1.0 O D:LYS201 4.8 54.9 1.0 O D:PRO204 4.8 50.2 1.0 SD D:MET200 4.8 52.5 1.0

A.Echalier, E.Cot, A.Camasses, E.Hodimont, F.Hoh, P.Jay, F.Sheinerman, L.Krasinska, D.Fisher. An Integrated Chemical Biology Approach Provides Insight Into CDK2 Functional Redundancy and Inhibitor Sensitivity. Chem.Biol. V. 19 1028 2012.
ISSN: ISSN 1074-5521
PubMed: 22921070
DOI: 10.1016/J.CHEMBIOL.2012.06.015