Magnesium in PDB 4cfu: Structure-Based Design of C8-Substituted O6- Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors.

All present enzymatic activity of Structure-Based Design of C8-Substituted O6- Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors.:
2.7.11.22; 2.7.11.23;

The structure of Structure-Based Design of C8-Substituted O6- Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors., PDB code: 4cfu was solved by B.Carbain, D.J.Paterson, E.Anscombe, A.Campbell, C.Cano, A.Echalier, J.Endicott, B.T.Golding, K.Haggerty, I.R.Hardcastle, P.Jewsbury, D.R.Newell, M.E.M.Noble, C.Roche, L.Z.Wang, R.Griffin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.82 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.806, 133.744, 147.460, 90.00, 90.00, 90.00
R / Rfree (%)	18.185 / 22.071

The binding sites of Magnesium atom in the Structure-Based Design of C8-Substituted O6- Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors. (pdb code 4cfu). 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-Based Design of C8-Substituted O6- Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors., PDB code: 4cfu:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structure-Based Design of C8-Substituted O6- Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure-Based Design of C8-Substituted O6- Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1300 b:34.1 occ:1.00 O A:ARG274 2.6 20.4 1.0 O A:PRO271 2.7 22.9 1.0 O A:HOH2143 2.7 27.2 1.0 CG2 B:VAL172 3.4 32.0 1.0 C A:ARG274 3.6 21.6 1.0 O A:HOH2097 3.7 34.0 1.0 O A:ASN272 3.8 28.1 1.0 CB B:VAL172 3.8 32.7 1.0 C A:PRO271 3.8 23.9 1.0 N A:ARG274 4.0 23.8 1.0 C A:ASN272 4.0 27.9 1.0 CB A:ARG274 4.1 21.6 1.0 CA A:ARG274 4.2 22.4 1.0 CB A:ALA183 4.2 22.3 1.0 O A:HOH2098 4.2 27.1 1.0 CA A:ASN272 4.3 28.0 1.0 O A:HOH2141 4.4 37.3 1.0 N A:ASN272 4.5 26.0 1.0 C A:LYS273 4.6 25.7 1.0 N A:LYS273 4.6 27.4 1.0 O A:ILE275 4.7 21.2 1.0 C A:ILE275 4.7 21.2 1.0 N A:ILE275 4.7 21.1 1.0 CG1 B:VAL172 4.8 32.4 1.0 N A:SER276 4.9 20.5 1.0 CA A:PRO271 4.9 23.8 1.0 CA A:ALA183 4.9 20.6 1.0 CA B:VAL172 4.9 31.9 1.0

Magnesium binding site 2 out of 2 in the Structure-Based Design of C8-Substituted O6- Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure-Based Design of C8-Substituted O6- Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors. within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg1433 b:32.8 occ:1.00 O D:GLN203 2.3 33.9 1.0 O D:HOH2024 2.4 37.8 1.0 O D:HOH2021 2.5 34.2 1.0 O D:ILE206 2.5 29.9 1.0 O D:MET200 2.6 33.1 1.0 C D:GLN203 3.5 32.2 1.0 C D:ILE206 3.7 30.7 1.0 C D:MET200 3.7 32.8 1.0 CB D:GLN203 4.1 28.9 1.0 CA D:GLN203 4.2 31.0 1.0 N D:GLN203 4.3 32.5 1.0 CG D:MET200 4.3 34.5 1.0 N D:ILE206 4.4 31.1 1.0 C D:PRO204 4.5 36.1 1.0 N D:THR207 4.6 30.4 1.0 CA D:THR207 4.6 30.7 1.0 N D:PRO204 4.6 33.8 1.0 CA D:LYS201 4.6 37.7 1.0 CA D:PRO204 4.6 36.0 1.0 N D:LYS201 4.6 34.7 1.0 CG2 D:THR207 4.6 33.7 1.0 CA D:ILE206 4.7 30.7 1.0 O D:PRO204 4.7 35.4 1.0 O D:HOH2027 4.7 32.6 1.0 CA D:MET200 4.7 33.1 1.0 C D:LYS201 4.7 36.5 1.0 O D:LYS201 4.8 36.5 1.0 SD D:MET200 4.8 33.5 1.0 N D:ASP205 4.9 33.9 1.0 O D:HOH2022 5.0 34.6 1.0

B.Carbain, D.J.Paterson, E.Anscombe, A.Campbell-Dexter, C.Cano, A.Echalier, J.Endicott, B.T.Golding, K.Haggerty, I.R.Hardcastle, P.J.Jewsbury, D.R.Newell, M.Noble, C.Roche, L.Wang, R.J.Griffin. 8-Substituted O6-Cyclohexylmethylguanine CDK2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise An Alternative Binding Mode. J.Med.Chem. V. 57 56 2014.
ISSN: ISSN 0022-2623
PubMed: 24304238
DOI: 10.1021/JM401555V