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

Enzymatic activity of 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;

Protein crystallography data

The structure of Structure-Based Design of C8-Substituted O6- Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors., PDB code: 4cfv 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) 19.87 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.068, 133.913, 147.890, 90.00, 90.00, 90.00
R / Rfree (%) 17.834 / 20.515

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Structure-Based Design of C8-Substituted O6- Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors. (pdb code 4cfv). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Structure-Based Design of C8-Substituted O6- Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors., PDB code: 4cfv:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 4cfv

Go back to Magnesium Binding Sites List in 4cfv
Magnesium binding site 1 out of 4 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
B:Mg1433

b:32.0
occ:1.00
 O B:HOH2132 2.3 25.2 1.0
O B:TYR347 2.4 24.1 1.0
O B:HOH2130 2.4 29.4 1.0
O B:TYR350 2.5 23.0 1.0
O B:HOH2170 2.6 26.5 1.0
C B:TYR347 3.3 24.4 1.0
CD1 B:ILE355 3.4 22.4 1.0
C B:TYR350 3.6 22.4 1.0
CA B:LEU348 3.8 27.0 1.0
N B:LEU348 3.9 25.8 1.0
O B:HOH2126 3.9 22.6 1.0
C B:LEU348 4.1 26.6 1.0
N B:TYR350 4.2 23.6 1.0
O B:HOH2002 4.2 32.7 1.0
O B:LEU348 4.2 25.7 1.0
O B:HOH2006 4.3 26.8 1.0
CA B:TYR350 4.3 23.2 1.0
O B:HOH2077 4.4 31.5 1.0
CA B:TYR347 4.5 24.9 1.0
CB B:TYR347 4.5 23.9 1.0
N B:LEU351 4.7 22.4 1.0
CB B:TYR350 4.7 23.9 1.0
CG1 B:ILE355 4.8 21.8 1.0
O B:HOH2039 4.8 31.8 1.0
N B:LYS349 4.8 26.0 1.0
CA B:LEU351 4.9 20.8 1.0
C B:LEU351 4.9 20.3 1.0
CD1 B:LEU348 5.0 32.2 1.0

Magnesium binding site 2 out of 4 in 4cfv

Go back to Magnesium Binding Sites List in 4cfv
Magnesium binding site 2 out of 4 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
B:Mg1434

b:33.0
occ:1.00
 O B:HOH2045 2.3 32.7 1.0
O B:GLN203 2.3 34.5 1.0
O B:HOH2044 2.3 35.7 1.0
O B:ILE206 2.5 32.6 1.0
O B:HOH2047 2.6 38.3 1.0
O B:MET200 2.6 32.6 1.0
C B:GLN203 3.5 33.9 1.0
C B:ILE206 3.7 33.8 1.0
C B:MET200 3.8 32.9 1.0
CB B:GLN203 4.0 30.3 1.0
CA B:GLN203 4.1 32.9 1.0
N B:GLN203 4.3 33.9 1.0
CG B:MET200 4.3 32.4 1.0
N B:ILE206 4.4 33.1 1.0
CA B:THR207 4.5 32.1 1.0
N B:PRO204 4.5 36.0 1.0
C B:PRO204 4.5 37.1 1.0
N B:THR207 4.5 32.4 1.0
N B:LYS201 4.6 34.5 1.0
CG2 B:THR207 4.6 35.0 1.0
CA B:LYS201 4.6 38.1 1.0
CA B:ILE206 4.6 33.4 1.0
CA B:PRO204 4.6 37.6 1.0
C B:LYS201 4.7 38.2 1.0
O B:PRO204 4.7 36.8 1.0
CA B:MET200 4.7 30.8 1.0
SD B:MET200 4.7 32.5 1.0
O B:LYS201 4.7 41.8 1.0
O B:HOH2051 4.9 28.6 1.0
N B:ASP205 4.9 36.1 1.0
CB B:MET200 5.0 32.8 1.0

Magnesium binding site 3 out of 4 in 4cfv

Go back to Magnesium Binding Sites List in 4cfv
Magnesium binding site 3 out of 4 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 3 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:34.6
occ:1.00
 O D:HOH2106 2.4 35.3 1.0
O D:HOH2108 2.4 31.6 1.0
O D:TYR347 2.4 29.8 1.0
O D:TYR350 2.5 29.6 1.0
O D:HOH2123 2.5 33.2 1.0
C D:TYR347 3.4 29.9 1.0
CA D:LEU348 3.6 30.1 1.0
CD1 D:ILE355 3.6 29.2 1.0
C D:TYR350 3.7 31.0 1.0
N D:LEU348 3.8 29.9 1.0
C D:LEU348 3.9 31.4 1.0
O D:HOH2002 3.9 35.7 1.0
O D:LEU348 4.0 31.1 1.0
N D:TYR350 4.1 33.5 1.0
O D:HOH2102 4.2 26.7 1.0
CA D:TYR350 4.4 32.8 1.0
O D:HOH2008 4.4 27.6 1.0
O D:HOH2062 4.4 35.9 1.0
CA D:TYR347 4.5 29.7 1.0
O D:HOH2027 4.6 34.4 1.0
CB D:TYR347 4.6 29.0 1.0
N D:LEU351 4.7 30.5 1.0
N D:LYS349 4.8 32.3 1.0
CB D:TYR350 4.8 33.8 1.0
CD1 D:LEU348 4.8 29.5 1.0
CA D:LEU351 4.9 30.1 1.0
CG1 D:ILE355 4.9 31.0 1.0
CB D:LEU348 4.9 31.4 1.0
O D:HOH2048 5.0 30.1 1.0
C D:LEU351 5.0 29.6 1.0

Magnesium binding site 4 out of 4 in 4cfv

Go back to Magnesium Binding Sites List in 4cfv
Magnesium binding site 4 out of 4 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 4 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:Mg1434

b:32.8
occ:1.00
 O D:GLN203 2.3 28.0 1.0
O D:HOH2031 2.4 29.2 1.0
O D:HOH2032 2.4 36.0 1.0
O D:ILE206 2.5 26.0 1.0
O D:MET200 2.5 29.4 1.0
O D:HOH2038 2.6 38.1 1.0
C D:GLN203 3.4 26.8 1.0
C D:MET200 3.7 29.7 1.0
C D:ILE206 3.7 27.9 1.0
CB D:GLN203 4.0 24.4 1.0
CA D:GLN203 4.1 25.6 1.0
N D:GLN203 4.2 27.2 1.0
CG D:MET200 4.3 32.0 1.0
N D:ILE206 4.4 28.2 1.0
N D:PRO204 4.5 27.9 1.0
CG2 D:THR207 4.5 30.0 1.0
CA D:THR207 4.5 27.0 1.0
O D:HOH2033 4.5 43.1 1.0
C D:PRO204 4.5 30.1 1.0
N D:LYS201 4.6 31.0 1.0
N D:THR207 4.6 27.1 1.0
CA D:PRO204 4.6 29.9 1.0
CA D:MET200 4.6 29.2 1.0
CA D:LYS201 4.6 32.9 1.0
O D:HOH2043 4.7 26.4 1.0
O D:PRO204 4.7 29.6 1.0
CA D:ILE206 4.7 27.5 1.0
C D:LYS201 4.7 32.2 1.0
O D:HOH2034 4.8 34.6 1.0
SD D:MET200 4.8 31.4 1.0
O D:LYS201 4.8 31.8 1.0
CB D:MET200 4.9 32.3 1.0
N D:ASP205 4.9 28.9 1.0

Reference:

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
Page generated: Mon Dec 14 11:40:00 2020

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