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Chlorine 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:

Fluorine (F) 3 atoms
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Aurora A Kinase in Complex with 2-(3-Chloro-5-Fluorophenyl)Quinoline- 4-Carboxylic Acid and Jnj-7706621, PDB code: 5obr:

Chlorine binding site 1 out of 1 in 5obr

Go back to Chlorine Binding Sites List in 5obr
Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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:Cl401

b:65.3
occ:1.00
 CL A:9QT401 0.0 65.3 1.0
C8 A:9QT401 1.7 62.8 1.0
C7 A:9QT401 2.7 62.9 1.0
C9 A:9QT401 2.7 57.9 1.0
CG A:LEU178 3.5 58.6 1.0
CG2 A:VAL182 3.6 62.5 1.0
CA A:ARG179 3.8 64.6 1.0
CD2 A:LEU178 3.8 52.2 1.0
CG A:ARG179 3.9 59.7 1.0
N A:ARG179 3.9 65.0 1.0
O A:LEU178 3.9 64.1 1.0
C6 A:9QT401 3.9 65.3 1.0
C A:LEU178 4.0 65.6 1.0
C4 A:9QT401 4.0 58.3 1.0
CB A:VAL182 4.1 65.4 1.0
CB A:ARG179 4.4 61.3 1.0
CD1 A:LEU178 4.4 51.1 1.0
CB A:LEU178 4.5 63.8 1.0
CG1 A:VAL182 4.5 64.5 1.0
C5 A:9QT401 4.5 61.5 1.0
CG1 A:VAL206 4.6 59.8 1.0
CA A:LEU178 4.9 65.5 1.0
C A:ARG179 4.9 64.9 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: Sat Dec 12 12:12:03 2020

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