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Fluorine in PDB 2np8: Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors

Enzymatic activity of Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors

All present enzymatic activity of Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors:
2.7.11.1;

Protein crystallography data

The structure of Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors, PDB code: 2np8 was solved by L.W.Tari, I.D.Hoffman, D.C.Bensen, M.J.Hunter, J.Nix, K.J.Nelson, D.E.Mcree, R.V.Swanson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 70.53 / 2.25
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 81.544, 81.544, 172.038, 90.00, 90.00, 120.00
R / Rfree (%) 24.4 / 28.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors (pdb code 2np8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors, PDB code: 2np8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2np8

Go back to Fluorine Binding Sites List in 2np8
Fluorine binding site 1 out of 3 in the Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F394

b:70.2
occ:1.00
F10 A:CC3394 0.0 70.2 1.0
C7 A:CC3394 1.3 68.2 1.0
F9 A:CC3394 2.2 69.6 1.0
F8 A:CC3394 2.2 70.4 1.0
C5 A:CC3394 2.3 68.2 1.0
C6 A:CC3394 2.7 66.8 1.0
NZ A:LYS143 2.9 71.0 1.0
C4 A:CC3394 3.6 66.6 1.0
NZ A:LYS162 3.7 58.0 1.0
CE A:LYS143 4.0 69.1 1.0
CE A:LYS162 4.1 55.7 1.0
C1 A:CC3394 4.1 65.4 1.0
CA A:GLY142 4.1 68.3 1.0
CG2 A:VAL147 4.2 55.8 1.0
CD A:LYS143 4.3 69.1 1.0
C3 A:CC3394 4.7 66.3 1.0
N A:LYS143 4.8 68.7 1.0
CG A:LYS143 4.9 69.5 1.0
N A:GLY142 4.9 67.9 1.0
C2 A:CC3394 4.9 66.2 1.0
CD A:LYS162 4.9 54.8 1.0
N11 A:CC3394 4.9 62.8 1.0
O A:HOH489 5.0 67.9 1.0

Fluorine binding site 2 out of 3 in 2np8

Go back to Fluorine Binding Sites List in 2np8
Fluorine binding site 2 out of 3 in the Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F394

b:69.6
occ:1.00
F9 A:CC3394 0.0 69.6 1.0
C7 A:CC3394 1.3 68.2 1.0
F10 A:CC3394 2.2 70.2 1.0
F8 A:CC3394 2.2 70.4 1.0
C5 A:CC3394 2.3 68.2 1.0
CA A:GLY142 2.9 68.3 1.0
C6 A:CC3394 3.1 66.8 1.0
N A:GLY142 3.2 67.9 1.0
C4 A:CC3394 3.2 66.6 1.0
CG2 A:VAL147 3.4 55.8 1.0
NZ A:LYS143 4.0 71.0 1.0
C A:GLY140 4.2 64.4 1.0
C A:GLY142 4.2 68.6 1.0
C A:LYS141 4.3 67.5 1.0
N A:LYS141 4.3 65.8 1.0
O A:GLY140 4.3 64.4 1.0
O A:GLY145 4.3 63.0 1.0
C1 A:CC3394 4.3 65.4 1.0
CB A:VAL147 4.4 56.1 1.0
C3 A:CC3394 4.4 66.3 1.0
N A:LYS143 4.5 68.7 1.0
CA A:GLY140 4.5 63.3 1.0
N A:VAL147 4.5 57.5 1.0
CA A:LYS141 4.8 67.0 1.0
C2 A:CC3394 4.9 66.2 1.0
CE A:LYS162 4.9 55.7 1.0

Fluorine binding site 3 out of 3 in 2np8

Go back to Fluorine Binding Sites List in 2np8
Fluorine binding site 3 out of 3 in the Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F394

b:70.4
occ:1.00
F8 A:CC3394 0.0 70.4 1.0
C7 A:CC3394 1.3 68.2 1.0
F10 A:CC3394 2.2 70.2 1.0
F9 A:CC3394 2.2 69.6 1.0
C5 A:CC3394 2.3 68.2 1.0
C4 A:CC3394 2.8 66.6 1.0
NZ A:LYS143 3.2 71.0 1.0
CA A:GLY142 3.4 68.3 1.0
C6 A:CC3394 3.6 66.8 1.0
N A:GLY142 3.7 67.9 1.0
C3 A:CC3394 4.1 66.3 1.0
C A:GLY142 4.5 68.6 1.0
CE A:LYS143 4.7 69.1 1.0
N A:LYS143 4.7 68.7 1.0
C1 A:CC3394 4.7 65.4 1.0
O A:HOH441 4.8 53.5 1.0
N A:LYS141 4.9 65.8 1.0
C2 A:CC3394 4.9 66.2 1.0
C A:LYS141 5.0 67.5 1.0

Reference:

L.W.Tari, I.D.Hoffman, D.C.Bensen, M.J.Hunter, J.Nix, K.J.Nelson, D.E.Mcree, R.V.Swanson. Structural Basis For the Inhibition of Aurora A Kinase By A Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors. Bioorg.Med.Chem.Lett. V. 17 688 2007.
ISSN: ISSN 0960-894X
PubMed: 17157005
DOI: 10.1016/J.BMCL.2006.10.086
Page generated: Wed Jul 31 15:13:29 2024

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