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Magnesium in PDB 3bhu: Structure of Phosphorylated THR160 CDK2/Cyclin A in Complex with the Inhibitor Meriolin 5

Enzymatic activity of Structure of Phosphorylated THR160 CDK2/Cyclin A in Complex with the Inhibitor Meriolin 5

All present enzymatic activity of Structure of Phosphorylated THR160 CDK2/Cyclin A in Complex with the Inhibitor Meriolin 5:
2.7.11.22;

Protein crystallography data

The structure of Structure of Phosphorylated THR160 CDK2/Cyclin A in Complex with the Inhibitor Meriolin 5, PDB code: 3bhu was solved by A.Echalier, K.Bettayeb, Y.Ferandin, O.Lozach, M.Clement, A.Valette, F.Liger, B.Marquet, J.C.Morris, J.A.Endicott, B.Joseph, L.Meijer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.146, 133.957, 147.837, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 24

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Structure of Phosphorylated THR160 CDK2/Cyclin A in Complex with the Inhibitor Meriolin 5 (pdb code 3bhu). 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 Phosphorylated THR160 CDK2/Cyclin A in Complex with the Inhibitor Meriolin 5, PDB code: 3bhu:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 3bhu

Go back to Magnesium Binding Sites List in 3bhu
Magnesium binding site 1 out of 2 in the Structure of Phosphorylated THR160 CDK2/Cyclin A in Complex with the Inhibitor Meriolin 5


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Phosphorylated THR160 CDK2/Cyclin A in Complex with the Inhibitor Meriolin 5 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg1

b:19.7
occ:1.00
O B:GLN203 2.3 9.5 1.0
O B:MET200 2.5 12.1 1.0
O B:ILE206 2.5 8.9 1.0
C B:GLN203 3.5 9.7 1.0
C B:MET200 3.6 12.5 1.0
C B:ILE206 3.7 8.7 1.0
CB B:GLN203 4.0 9.5 1.0
CA B:GLN203 4.1 9.8 1.0
CG B:MET200 4.2 12.3 1.0
N B:GLN203 4.3 10.7 1.0
N B:ILE206 4.5 9.2 1.0
N B:LYS201 4.5 12.8 1.0
CA B:THR207 4.5 7.7 1.0
N B:PRO204 4.6 9.8 1.0
N B:THR207 4.6 8.1 1.0
CA B:MET200 4.6 12.2 1.0
C B:PRO204 4.6 9.8 1.0
CG2 B:THR207 4.6 7.7 1.0
CA B:LYS201 4.6 13.4 1.0
O B:LYS201 4.6 13.1 1.0
O B:PRO204 4.7 9.7 1.0
C B:LYS201 4.7 12.9 1.0
O B:HOH578 4.7 11.3 1.0
SD B:MET200 4.7 13.0 1.0
CA B:ILE206 4.8 8.7 1.0
CA B:PRO204 4.8 9.8 1.0
CB B:MET200 4.9 12.5 1.0
N B:ASP205 4.9 9.8 1.0

Magnesium binding site 2 out of 2 in 3bhu

Go back to Magnesium Binding Sites List in 3bhu
Magnesium binding site 2 out of 2 in the Structure of Phosphorylated THR160 CDK2/Cyclin A in Complex with the Inhibitor Meriolin 5


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Phosphorylated THR160 CDK2/Cyclin A in Complex with the Inhibitor Meriolin 5 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg1

b:15.2
occ:1.00
O D:ILE206 1.9 6.4 1.0
O D:GLN203 2.1 7.3 1.0
O D:HOH479 2.8 9.7 1.0
O D:MET200 2.8 11.5 1.0
C D:ILE206 3.1 6.5 1.0
C D:GLN203 3.3 7.5 1.0
N D:ILE206 3.8 7.0 1.0
CB D:GLN203 3.8 7.4 1.0
N D:THR207 4.0 6.1 1.0
C D:MET200 4.0 11.5 1.0
CA D:GLN203 4.0 7.8 1.0
CA D:ILE206 4.0 6.5 1.0
CA D:THR207 4.1 5.8 1.0
CG2 D:THR207 4.2 5.4 1.0
CG D:MET200 4.2 11.6 1.0
N D:PRO204 4.3 7.3 1.0
N D:GLN203 4.4 8.7 1.0
C D:PRO204 4.4 7.3 1.0
SD D:MET200 4.4 11.8 1.0
O D:HOH519 4.5 9.3 1.0
CA D:PRO204 4.5 7.2 1.0
O D:PRO204 4.5 7.3 1.0
N D:ASP205 4.6 7.2 1.0
CA D:MET200 4.7 11.5 1.0
CB D:THR207 4.7 5.7 1.0
C D:ASP205 4.8 7.2 1.0
CG1 D:ILE206 4.9 6.0 1.0
CB D:MET200 5.0 11.8 1.0

Reference:

K.Bettayeb, O.M.Tirado, S.Marionneau-Lambot, Y.Ferandin, O.Lozach, J.C.Morris, S.Mateo-Lozano, P.Drueckes, M.H.Kubbutat, F.Liger, B.Marquet, B.Joseph, A.Echalier, J.A.Endicott, V.Notario, L.Meijer. Meriolins, A New Class of Cell Death Inducing Kinase Inhibitors with Enhanced Selectivity For Cyclin-Dependent Kinases Cancer Res. V. 67 8325 2007.
ISSN: ISSN 0008-5472
PubMed: 17804748
DOI: 10.1158/0008-5472.CAN-07-1826
Page generated: Wed Aug 14 09:10:28 2024

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