Atomistry » Magnesium » PDB 4c2z-4cfv » 4cfv
Atomistry »
  Magnesium »
    PDB 4c2z-4cfv »
      4cfv »

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: Thu Aug 15 16:47:33 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy