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Fluorine in PDB 5obr: Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621

Enzymatic activity of Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621

All present enzymatic activity of Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621:
2.7.11.1;

Protein crystallography data

The structure of Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621, PDB code: 5obr was solved by M.Rossmann, M.Janecek, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.85 / 2.62
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 83.700, 83.700, 169.700, 90.00, 90.00, 120.00
R / Rfree (%) 22.3 / 29.2

Other elements in 5obr:

The structure of Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621 also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621 (pdb code 5obr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621, PDB code: 5obr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5obr

Go back to Fluorine Binding Sites List in 5obr
Fluorine binding site 1 out of 3 in the Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:64.0
occ:1.00
 F A:9QT401 0.0 64.0 1.0
C6 A:9QT401 1.4 65.3 1.0
C7 A:9QT401 2.3 62.9 1.0
C5 A:9QT401 2.3 61.5 1.0
CD2 A:HIS201 3.1 71.0 1.0
CE1 A:TYR199 3.6 63.7 1.0
O A:HOH515 3.6 62.3 1.0
C8 A:9QT401 3.6 62.8 1.0
C4 A:9QT401 3.6 58.3 1.0
CD1 A:TYR199 3.6 61.3 1.0
NE2 A:HIS201 3.7 72.2 1.0
C9 A:9QT401 4.1 57.9 1.0
NH1 A:ARG179 4.1 60.3 1.0
CG A:HIS201 4.2 74.6 1.0
CZ A:TYR199 4.8 68.7 1.0
CE1 A:HIS201 4.8 71.1 1.0
CZ A:ARG179 4.8 62.9 1.0
C3 A:9QT401 4.8 62.5 1.0
CB A:HIS201 4.9 67.8 1.0
CG A:TYR199 4.9 61.5 1.0
NH2 A:ARG179 4.9 62.4 1.0

Fluorine binding site 2 out of 3 in 5obr

Go back to Fluorine Binding Sites List in 5obr
Fluorine binding site 2 out of 3 in the Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:54.1
occ:1.00
 F1 A:SKE402 0.0 54.1 1.0
C11 A:SKE402 1.3 46.1 1.0
C12 A:SKE402 2.3 51.4 1.0
C10 A:SKE402 2.3 49.5 1.0
C9 A:SKE402 2.8 54.0 1.0
N5 A:SKE402 3.0 48.0 1.0
N6 A:SKE402 3.2 50.0 1.0
CB A:VAL147 3.2 54.9 1.0
CB A:LEU139 3.3 50.3 1.0
O A:LEU139 3.3 57.1 1.0
CG1 A:VAL147 3.4 49.0 1.0
C A:LEU139 3.4 49.6 1.0
CG2 A:VAL147 3.5 52.3 1.0
C15 A:SKE402 3.6 51.1 1.0
C13 A:SKE402 3.6 50.7 1.0
O3 A:SKE402 3.8 53.1 1.0
N A:GLY140 3.8 53.5 1.0
CA A:LEU139 4.0 48.6 1.0
C4 A:SKE402 4.1 45.7 1.0
C14 A:SKE402 4.1 52.5 1.0
CA A:GLY140 4.1 57.3 1.0
C2 A:SKE402 4.1 46.8 1.0
C1 A:SKE402 4.4 47.1 1.0
CG A:LEU139 4.6 47.8 1.0
CD1 A:LEU139 4.6 48.1 1.0
CA A:VAL147 4.6 53.4 1.0
F2 A:SKE402 4.7 50.3 1.0
C5 A:SKE402 4.8 47.8 1.0
N3 A:SKE402 4.8 45.8 1.0
N2 A:SKE402 4.9 48.4 1.0
C3 A:SKE402 4.9 51.8 1.0
N A:LEU139 4.9 54.8 1.0
C A:GLY140 4.9 63.7 1.0

Fluorine binding site 3 out of 3 in 5obr

Go back to Fluorine Binding Sites List in 5obr
Fluorine binding site 3 out of 3 in the Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:50.3
occ:1.00
 F2 A:SKE402 0.0 50.3 1.0
C15 A:SKE402 1.4 51.1 1.0
C10 A:SKE402 2.3 49.5 1.0
C14 A:SKE402 2.3 52.5 1.0
C9 A:SKE402 2.8 54.0 1.0
O3 A:SKE402 2.9 53.1 1.0
CD2 A:LEU263 3.4 46.0 1.0
CD1 A:LEU263 3.5 45.1 1.0
C11 A:SKE402 3.6 46.1 1.0
C13 A:SKE402 3.6 50.7 1.0
N6 A:SKE402 3.7 50.0 1.0
CG A:LEU263 3.7 46.0 1.0
CB A:ALA273 3.8 45.7 1.0
C12 A:SKE402 4.1 51.4 1.0
N5 A:SKE402 4.3 48.0 1.0
OD1 A:ASP274 4.4 88.8 1.0
OD2 A:ASP274 4.5 84.9 1.0
CG A:ASP274 4.5 88.1 1.0
O A:GLU260 4.7 53.7 1.0
F1 A:SKE402 4.7 54.1 1.0
C1 A:SKE402 4.7 47.1 1.0

Reference:

D.J.Cole, M.Janecek, J.E.Stokes, M.Rossmann, J.C.Faver, G.J.Mckenzie, A.R.Venkitaraman, M.Hyvonen, D.R.Spring, D.J.Huggins, W.L.Jorgensen. Computationally-Guided Optimization of Small-Molecule Inhibitors of the Aurora A Kinase-TPX2 Protein-Protein Interaction. Chem. Commun. (Camb.) V. 53 9372 2017.
ISSN: ESSN 1364-548X
PubMed: 28787041
DOI: 10.1039/C7CC05379G
Page generated: Thu Aug 1 12:19:47 2024

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