Fluorine in PDB 7o2v: Aurora Kinase A in Complex with the Aur-A/PDK1 Inhibitor VI8

All present enzymatic activity of Aurora Kinase A in Complex with the Aur-A/PDK1 Inhibitor VI8:
2.7.11.1;

The structure of Aurora Kinase A in Complex with the Aur-A/PDK1 Inhibitor VI8, PDB code: 7o2v was solved by G.Garau, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.13 / 3.10
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.129, 82.129, 166.292, 90, 90, 120
R / Rfree (%)	27.2 / 32.9

The binding sites of Fluorine atom in the Aurora Kinase A in Complex with the Aur-A/PDK1 Inhibitor VI8 (pdb code 7o2v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Aurora Kinase A in Complex with the Aur-A/PDK1 Inhibitor VI8, PDB code: 7o2v:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Aurora Kinase A in Complex with the Aur-A/PDK1 Inhibitor VI8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aurora Kinase A in Complex with the Aur-A/PDK1 Inhibitor VI8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:170.3 occ:1.00 F43 A:V0K501 0.0 170.3 1.0 C42 A:V0K501 1.3 177.0 1.0 C41 A:V0K501 2.4 177.2 1.0 C44 A:V0K501 2.4 170.9 1.0 H411 A:V0K501 2.6 212.6 1.0 F45 A:V0K501 2.7 156.5 1.0 CD A:LYS143 3.4 154.8 1.0 CB A:LYS143 3.5 155.5 1.0 C40 A:V0K501 3.7 177.6 1.0 C46 A:V0K501 3.7 170.8 1.0 CG A:LYS143 4.1 153.8 1.0 C39 A:V0K501 4.2 174.3 1.0 H401 A:V0K501 4.4 213.0 1.0 H461 A:V0K501 4.4 204.8 1.0 CE A:LYS143 4.8 147.6 1.0 CA A:LYS143 4.9 155.8 1.0 NZ A:LYS143 5.0 128.1 1.0

Fluorine binding site 2 out of 2 in the Aurora Kinase A in Complex with the Aur-A/PDK1 Inhibitor VI8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aurora Kinase A in Complex with the Aur-A/PDK1 Inhibitor VI8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:156.5 occ:1.00 F45 A:V0K501 0.0 156.5 1.0 C44 A:V0K501 1.3 170.9 1.0 C46 A:V0K501 2.4 170.8 1.0 C42 A:V0K501 2.4 177.0 1.0 H461 A:V0K501 2.5 204.8 1.0 F43 A:V0K501 2.7 170.3 1.0 CA A:GLY291 3.3 146.2 1.0 N A:GLY291 3.6 152.3 1.0 C41 A:V0K501 3.7 177.2 1.0 C39 A:V0K501 3.7 174.3 1.0 H013 A:V0K501 4.1 189.4 1.0 C40 A:V0K501 4.1 177.6 1.0 H411 A:V0K501 4.4 212.6 1.0 C A:CYS290 4.4 148.7 1.0 C A:GLY291 4.8 130.4 1.0 O A:CYS290 4.9 139.8 1.0 H381 A:V0K501 4.9 201.2 1.0 C38 A:V0K501 5.0 167.8 1.0 C01 A:V0K501 5.0 158.0 1.0

S.Sestito, A.Bacci, S.Chiarugi, M.Runfola, F.Gado, E.Margheritis, S.Gul, M.E.Riveiro, R.Vazquez, S.Huguet, C.Manera, K.Rezai, G.Garau, S.Rapposelli. Development of Potent Dual PDK1/Aura Kinase Inhibitors For Cancer Therapy: Lead-Optimization, Structural Insights, and Adme-Tox Profile. Eur.J.Med.Chem. V. 226 13895 2021.
ISSN: ISSN 0223-5234
PubMed: 34624821
DOI: 10.1016/J.EJMECH.2021.113895