Magnesium in PDB 2ycf: Crystal Structure of Checkpoint Kinase 2 in Complex with Inhibitor PV1531

All present enzymatic activity of Crystal Structure of Checkpoint Kinase 2 in Complex with Inhibitor PV1531:
2.7.11.1;

The structure of Crystal Structure of Checkpoint Kinase 2 in Complex with Inhibitor PV1531, PDB code: 2ycf was solved by G.T.Lountos, A.G.Jobson, J.E.Tropea, C.R.Self, Y.Pommier, R.H.Shoemaker, G.Zhang, D.S.Waugh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.77
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.465, 90.465, 93.639, 90.00, 90.00, 120.00
R / Rfree (%)	19.633 / 21.771

The binding sites of Magnesium atom in the Crystal Structure of Checkpoint Kinase 2 in Complex with Inhibitor PV1531 (pdb code 2ycf). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Checkpoint Kinase 2 in Complex with Inhibitor PV1531, PDB code: 2ycf:

Magnesium binding site 1 out of 1 in the Crystal Structure of Checkpoint Kinase 2 in Complex with Inhibitor PV1531


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 Checkpoint Kinase 2 in Complex with Inhibitor PV1531 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg601 b:33.3 occ:1.00 O A:HOH2133 2.0 33.2 1.0 OD2 A:ASP347 2.1 30.2 1.0 OD2 A:ASP368 2.1 31.3 1.0 O A:HOH2107 2.1 30.3 1.0 O A:HOH2132 2.2 32.3 1.0 O A:HOH2138 2.2 33.0 1.0 CG A:ASP368 3.1 29.3 1.0 CG A:ASP347 3.2 29.8 1.0 OD1 A:ASP368 3.5 28.3 1.0 CB A:ASP347 3.8 25.9 1.0 O A:HOH2119 4.0 45.0 1.0 NZ A:LYS349 4.1 38.3 1.0 ND1 A:HIS371 4.1 40.3 1.0 OD1 A:ASP347 4.1 30.5 1.0 ND2 A:ASN352 4.2 26.2 1.0 O A:HOH2114 4.3 33.4 1.0 CB A:ASP368 4.4 26.2 1.0 CE1 A:HIS371 4.5 42.6 1.0 CE A:LYS349 4.5 34.3 1.0 OBF A:YCF600 4.6 42.9 1.0 O A:HOH2256 4.7 37.1 1.0 NAI A:YCF600 4.9 36.9 1.0 O A:HOH2134 4.9 22.9 1.0

G.T.Lountos, A.G.Jobson, J.E.Tropea, C.R.Self, G.Zhang, Y.Pommier, R.H.Shoemaker, D.S.Waugh. Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (CHK2), A Drug Target For Cancer Therapy. J.Struct.Biol. V. 176 292 2011.
ISSN: ISSN 1047-8477
PubMed: 21963792
DOI: 10.1016/J.JSB.2011.09.008