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Fluorine in PDB 4cfn: 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: 4cfn 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) 99.50 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.981, 134.416, 147.865, 90.00, 90.00, 90.00
R / Rfree (%) 19.714 / 24.087

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure-Based Design of C8-Substituted O6-Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors. (pdb code 4cfn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure-Based Design of C8-Substituted O6-Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors., PDB code: 4cfn:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4cfn

Go back to Fluorine Binding Sites List in 4cfn
Fluorine binding site 1 out of 6 in the Structure-Based Design of C8-Substituted O6-Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F1298

b:46.4
occ:1.00
 FAT A:JYM1298 0.0 46.4 1.0
CAS A:JYM1298 1.2 50.9 1.0
FAU A:JYM1298 1.9 47.1 1.0
FAV A:JYM1298 2.0 45.6 1.0
C8 A:JYM1298 2.2 43.5 1.0
N9 A:JYM1298 2.8 42.7 1.0
O A:HOH2041 3.0 40.4 1.0
CG A:PHE80 3.1 29.8 1.0
CB A:PHE80 3.2 30.4 1.0
CD2 A:PHE80 3.3 30.4 1.0
N7 A:JYM1298 3.4 42.7 1.0
CD1 A:PHE80 3.6 29.3 1.0
CG2 A:VAL64 3.8 28.2 1.0
CE2 A:PHE80 4.0 30.4 1.0
C4 A:JYM1298 4.0 45.4 1.0
CB A:ALA31 4.1 32.8 1.0
O A:HOH2014 4.2 39.9 1.0
CE1 A:PHE80 4.2 28.6 1.0
C5 A:JYM1298 4.3 43.3 1.0
O A:HOH2024 4.3 35.0 1.0
O A:GLU81 4.4 30.8 1.0
CZ A:PHE80 4.4 29.3 1.0
CD1 A:LEU134 4.5 29.0 1.0
O A:HOH2193 4.7 35.3 1.0
CA A:PHE80 4.7 30.3 1.0
CG1 A:VAL64 4.8 27.0 1.0
CB A:VAL64 4.8 26.7 1.0

Fluorine binding site 2 out of 6 in 4cfn

Go back to Fluorine Binding Sites List in 4cfn
Fluorine binding site 2 out of 6 in the Structure-Based Design of C8-Substituted O6-Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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
A:F1298

b:47.1
occ:1.00
 FAU A:JYM1298 0.0 47.1 1.0
CAS A:JYM1298 1.2 50.9 1.0
FAT A:JYM1298 1.9 46.4 1.0
FAV A:JYM1298 1.9 45.6 1.0
C8 A:JYM1298 2.2 43.5 1.0
O A:HOH2014 2.4 39.9 1.0
N7 A:JYM1298 2.7 42.7 1.0
O A:HOH2193 3.0 35.3 1.0
O A:HOH2024 3.3 35.0 1.0
N9 A:JYM1298 3.4 42.7 1.0
C5 A:JYM1298 3.9 43.3 1.0
CD2 A:PHE80 4.2 30.4 1.0
C4 A:JYM1298 4.2 45.4 1.0
CE2 A:PHE80 4.3 30.4 1.0
CG A:PHE80 4.4 29.8 1.0
O A:HOH2041 4.4 40.4 1.0
CD1 A:LEU134 4.4 29.0 1.0
CB A:ALA144 4.4 24.0 1.0
CZ A:PHE80 4.5 29.3 1.0
NZ A:LYS33 4.5 35.8 1.0
CD1 A:PHE80 4.5 29.3 1.0
CE1 A:PHE80 4.6 28.6 1.0
N A:ASP145 4.7 24.4 1.0
CG2 A:VAL64 4.8 28.2 1.0
CD A:LYS33 4.9 35.7 1.0
CB A:PHE80 4.9 30.4 1.0
CG1 A:VAL64 4.9 27.0 1.0
C6 A:JYM1298 5.0 43.8 1.0

Fluorine binding site 3 out of 6 in 4cfn

Go back to Fluorine Binding Sites List in 4cfn
Fluorine binding site 3 out of 6 in the Structure-Based Design of C8-Substituted O6-Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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
A:F1298

b:45.6
occ:1.00
 FAV A:JYM1298 0.0 45.6 1.0
CAS A:JYM1298 1.2 50.9 1.0
FAU A:JYM1298 1.9 47.1 1.0
FAT A:JYM1298 2.0 46.4 1.0
C8 A:JYM1298 2.3 43.5 1.0
N7 A:JYM1298 3.0 42.7 1.0
N9 A:JYM1298 3.3 42.7 1.0
CD2 A:PHE80 3.3 30.4 1.0
CE2 A:PHE80 3.7 30.4 1.0
O A:HOH2193 3.8 35.3 1.0
O A:HOH2014 3.8 39.9 1.0
CG1 A:VAL18 3.8 40.7 1.0
CG A:PHE80 3.8 29.8 1.0
CB A:ALA31 4.1 32.8 1.0
C5 A:JYM1298 4.1 43.3 1.0
CD A:LYS33 4.2 35.7 1.0
CB A:PHE80 4.2 30.4 1.0
C4 A:JYM1298 4.3 45.4 1.0
CG2 A:VAL18 4.3 39.5 1.0
CZ A:PHE80 4.4 29.3 1.0
O A:HOH2041 4.5 40.4 1.0
CD1 A:PHE80 4.6 29.3 1.0
O A:HOH2024 4.6 35.0 1.0
CB A:VAL18 4.7 41.1 1.0
CB A:LYS33 4.8 37.2 1.0
NZ A:LYS33 4.8 35.8 1.0
CE1 A:PHE80 4.8 28.6 1.0
O A:ALA31 5.0 34.5 1.0
CG A:LYS33 5.0 37.1 1.0

Fluorine binding site 4 out of 6 in 4cfn

Go back to Fluorine Binding Sites List in 4cfn
Fluorine binding site 4 out of 6 in the Structure-Based Design of C8-Substituted O6-Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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
C:F1295

b:39.9
occ:1.00
 FAT C:JYM1295 0.0 39.9 1.0
CAS C:JYM1295 1.1 41.9 1.0
FAU C:JYM1295 1.8 38.2 1.0
FAV C:JYM1295 1.9 40.3 1.0
C8 C:JYM1295 2.1 38.7 1.0
N9 C:JYM1295 2.6 38.5 1.0
N7 C:JYM1295 3.3 37.8 1.0
CD2 C:PHE80 3.4 28.0 1.0
CG C:PHE80 3.4 28.7 1.0
CB C:PHE80 3.6 29.3 1.0
O C:HOH2050 3.6 32.5 1.0
C4 C:JYM1295 3.9 36.5 1.0
CG2 C:VAL64 3.9 30.4 1.0
CD1 C:PHE80 3.9 28.4 1.0
CE2 C:PHE80 4.0 27.8 1.0
O C:HOH2033 4.0 32.3 1.0
CD1 C:LEU134 4.1 31.5 1.0
C5 C:JYM1295 4.1 37.3 1.0
CB C:ALA31 4.2 30.3 1.0
CE1 C:PHE80 4.4 28.1 1.0
CZ C:PHE80 4.4 27.1 1.0
O C:GLU81 4.7 30.9 1.0
CG1 C:VAL64 4.8 29.3 1.0
CB C:VAL64 4.9 30.0 1.0
O C:HOH2020 4.9 35.8 1.0

Fluorine binding site 5 out of 6 in 4cfn

Go back to Fluorine Binding Sites List in 4cfn
Fluorine binding site 5 out of 6 in the Structure-Based Design of C8-Substituted O6-Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure-Based Design of C8-Substituted O6-Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1295

b:38.2
occ:1.00
 FAU C:JYM1295 0.0 38.2 1.0
CAS C:JYM1295 1.1 41.9 1.0
FAT C:JYM1295 1.8 39.9 1.0
FAV C:JYM1295 1.9 40.3 1.0
C8 C:JYM1295 2.1 38.7 1.0
N9 C:JYM1295 2.9 38.5 1.0
N7 C:JYM1295 3.1 37.8 1.0
CD2 C:PHE80 3.2 28.0 1.0
CG1 C:VAL18 3.7 31.4 1.0
CB C:ALA31 3.7 30.3 1.0
CE2 C:PHE80 3.7 27.8 1.0
CG C:PHE80 3.9 28.7 1.0
C4 C:JYM1295 4.0 36.5 1.0
C5 C:JYM1295 4.1 37.3 1.0
CG2 C:VAL18 4.1 31.4 1.0
CB C:PHE80 4.2 29.3 1.0
CB C:LYS33 4.5 30.5 1.0
CB C:VAL18 4.6 31.7 1.0
C C:ALA31 4.6 30.7 1.0
O C:HOH2033 4.6 32.3 1.0
CZ C:PHE80 4.6 27.1 1.0
O C:HOH2123 4.6 35.4 1.0
O C:ALA31 4.6 30.2 1.0
O C:HOH2050 4.6 32.5 1.0
O C:HOH2020 4.7 35.8 1.0
CA C:ALA31 4.8 30.8 1.0
CD1 C:PHE80 4.8 28.4 1.0
CD C:LYS33 4.8 30.2 1.0
N C:LYS33 4.9 29.9 1.0
C C:LEU32 5.0 30.5 1.0

Fluorine binding site 6 out of 6 in 4cfn

Go back to Fluorine Binding Sites List in 4cfn
Fluorine binding site 6 out of 6 in the Structure-Based Design of C8-Substituted O6-Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure-Based Design of C8-Substituted O6-Cyclohexylmethoxyguanine CDK1 and 2 Inhibitors. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1295

b:40.3
occ:1.00
 FAV C:JYM1295 0.0 40.3 1.0
CAS C:JYM1295 1.2 41.9 1.0
FAT C:JYM1295 1.9 39.9 1.0
FAU C:JYM1295 1.9 38.2 1.0
C8 C:JYM1295 2.2 38.7 1.0
N7 C:JYM1295 2.7 37.8 1.0
O C:HOH2033 2.9 32.3 1.0
O C:HOH2020 3.1 35.8 1.0
N9 C:JYM1295 3.4 38.5 1.0
O C:HOH2123 3.5 35.4 1.0
CE2 C:PHE80 3.9 27.8 1.0
CD2 C:PHE80 3.9 28.0 1.0
C5 C:JYM1295 4.0 37.3 1.0
CZ C:PHE80 4.2 27.1 1.0
C4 C:JYM1295 4.3 36.5 1.0
CG C:PHE80 4.4 28.7 1.0
CD C:LYS33 4.5 30.2 1.0
CG2 C:VAL18 4.6 31.4 1.0
CE1 C:PHE80 4.7 28.1 1.0
CD1 C:PHE80 4.7 28.4 1.0
CD1 C:LEU134 4.7 31.5 1.0
CB C:ALA144 4.8 28.2 1.0
CG1 C:VAL18 4.9 31.4 1.0
N C:ASP145 5.0 28.8 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 1 00:43:13 2024

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