Fluorine in PDB 4deb: Aurora A in Complex with RK2-17-01

All present enzymatic activity of Aurora A in Complex with RK2-17-01:
2.7.11.1;

The structure of Aurora A in Complex with RK2-17-01, PDB code: 4deb was solved by M.P.Martin, J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.73 / 3.05
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.440, 82.440, 173.590, 90.00, 90.00, 120.00
R / Rfree (%)	22.4 / 28.3

The binding sites of Fluorine atom in the Aurora A in Complex with RK2-17-01 (pdb code 4deb). 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 in Complex with RK2-17-01, PDB code: 4deb:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Aurora A in Complex with RK2-17-01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aurora A in Complex with RK2-17-01 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:88.9 occ:1.00 F25 A:NHJ501 0.0 88.9 1.0 C22 A:NHJ501 1.4 88.0 1.0 F26 A:NHJ501 2.3 88.9 1.0 F27 A:NHJ501 2.3 88.9 1.0 C20 A:NHJ501 2.4 86.6 1.0 C21 A:NHJ501 2.8 83.2 1.0 NZ A:LYS162 3.0 68.5 1.0 OD2 A:ASP274 3.2 64.0 1.0 C19 A:NHJ501 3.6 84.6 1.0 NZ A:LYS141 3.8 76.7 1.0 CG A:ASP274 3.9 63.6 1.0 CB A:ASP274 4.1 62.1 1.0 C16 A:NHJ501 4.2 79.8 1.0 CD A:LYS141 4.3 77.3 1.0 CE A:LYS141 4.4 77.8 1.0 CE A:LYS162 4.4 67.3 1.0 C18 A:NHJ501 4.8 82.7 1.0 OD1 A:ASP274 4.8 64.1 1.0 N04 A:NHJ501 4.9 75.6 1.0 C17 A:NHJ501 5.0 80.9 1.0

Fluorine binding site 2 out of 3 in the Aurora A in Complex with RK2-17-01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aurora A in Complex with RK2-17-01 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:88.9 occ:1.00 F26 A:NHJ501 0.0 88.9 1.0 C22 A:NHJ501 1.4 88.0 1.0 F25 A:NHJ501 2.3 88.9 1.0 F27 A:NHJ501 2.3 88.9 1.0 C20 A:NHJ501 2.4 86.6 1.0 C19 A:NHJ501 2.8 84.6 1.0 O A:GLU260 3.5 53.4 1.0 OD2 A:ASP274 3.7 64.0 1.0 C21 A:NHJ501 3.7 83.2 1.0 OD1 A:ASN261 3.7 55.1 1.0 NZ A:LYS141 3.9 76.7 1.0 CE A:LYS141 4.0 77.8 1.0 CD A:LYS141 4.2 77.3 1.0 C18 A:NHJ501 4.2 82.7 1.0 C A:GLU260 4.5 53.1 1.0 CG A:ASP274 4.7 63.6 1.0 C16 A:NHJ501 4.8 79.8 1.0 CB A:ASP274 4.9 62.1 1.0 CA A:ASN261 4.9 51.0 1.0 CG A:ASN261 4.9 54.2 1.0 NZ A:LYS162 5.0 68.5 1.0

Fluorine binding site 3 out of 3 in the Aurora A in Complex with RK2-17-01


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Aurora A in Complex with RK2-17-01 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:88.9 occ:1.00 F27 A:NHJ501 0.0 88.9 1.0 C22 A:NHJ501 1.4 88.0 1.0 F26 A:NHJ501 2.3 88.9 1.0 F25 A:NHJ501 2.3 88.9 1.0 C20 A:NHJ501 2.4 86.6 1.0 C21 A:NHJ501 3.1 83.2 1.0 O A:GLU260 3.3 53.4 1.0 C19 A:NHJ501 3.4 84.6 1.0 CA A:ASN261 3.9 51.0 1.0 OD1 A:ASN261 3.9 55.1 1.0 CB A:ASP274 4.1 62.1 1.0 OD2 A:ASP274 4.1 64.0 1.0 C A:GLU260 4.3 53.1 1.0 CB A:ALA273 4.4 53.6 1.0 C16 A:NHJ501 4.4 79.8 1.0 CG A:ASP274 4.5 63.6 1.0 C A:ASN261 4.5 49.7 1.0 N A:ASN261 4.6 52.0 1.0 C18 A:NHJ501 4.6 82.7 1.0 CB A:ASN261 4.7 52.4 1.0 CG A:ASN261 4.7 54.2 1.0 O A:ASN261 4.8 51.0 1.0 N A:ASP274 4.9 59.2 1.0 C A:ALA273 5.0 56.7 1.0

H.R.Lawrence, M.P.Martin, Y.Luo, R.Pireddu, H.Yang, H.Gevariya, S.Ozcan, J.Y.Zhu, R.Kendig, M.Rodriguez, R.Elias, J.Q.Cheng, S.M.Sebti, E.Schonbrunn, N.J.Lawrence. Development of O-Chlorophenyl Substituted Pyrimidines As Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem. V. 55 7392 2012.
ISSN: ISSN 0022-2623
PubMed: 22803810
DOI: 10.1021/JM300334D