Fluorine in PDB 6r4b: Aurora-A in Complex with Shape-Diverse Fragment 56

All present enzymatic activity of Aurora-A in Complex with Shape-Diverse Fragment 56:
2.7.11.1;

The structure of Aurora-A in Complex with Shape-Diverse Fragment 56, PDB code: 6r4b was solved by R.Bayliss, P.J.Mcintyre, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.06 / 2.15
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.851, 81.851, 174.371, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 23

The structure of Aurora-A in Complex with Shape-Diverse Fragment 56 also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Fluorine atom in the Aurora-A in Complex with Shape-Diverse Fragment 56 (pdb code 6r4b). 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-A in Complex with Shape-Diverse Fragment 56, PDB code: 6r4b:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Aurora-A in Complex with Shape-Diverse Fragment 56


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 Shape-Diverse Fragment 56 within 5.0Å range: probe atom residue distance (Å) B Occ A:F508 b:92.5 occ:0.92 F1 A:JSN508 0.0 92.5 0.9 C11 A:JSN508 1.4 90.5 0.9 C12 A:JSN508 2.3 88.1 0.9 C10 A:JSN508 2.3 93.7 0.9 CB A:GLU175 3.0 52.1 1.0 CG A:GLU175 3.0 55.3 1.0 CA A:GLU175 3.1 47.6 1.0 C13 A:JSN508 3.6 88.9 0.9 C9 A:JSN508 3.6 95.3 0.9 CD2 A:LEU178 3.7 57.2 1.0 O A:GLU175 3.8 47.1 1.0 C A:GLU175 4.0 44.7 1.0 C8 A:JSN508 4.1 94.0 0.9 N A:GLU175 4.2 48.7 1.0 CD1 A:LEU169 4.3 49.8 1.0 CB A:LEU178 4.5 49.4 1.0 CD A:GLU175 4.5 60.6 1.0 F2 A:JSN508 4.7 89.7 0.9 CG A:LEU178 4.7 60.3 1.0 CB A:LEU169 4.7 45.2 1.0 NH2 A:ARG179 4.9 71.8 1.0 O A:VAL174 5.0 46.2 1.0 C A:VAL174 5.0 56.8 1.0

Fluorine binding site 2 out of 2 in the Aurora-A in Complex with Shape-Diverse Fragment 56


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 Shape-Diverse Fragment 56 within 5.0Å range: probe atom residue distance (Å) B Occ A:F508 b:89.7 occ:0.92 F2 A:JSN508 0.0 89.7 0.9 C13 A:JSN508 1.4 88.9 0.9 C12 A:JSN508 2.3 88.1 0.9 C8 A:JSN508 2.4 94.0 0.9 C7 A:JSN508 2.8 98.1 0.9 N3 A:JSN508 3.2 99.7 0.9 CG2 A:VAL206 3.3 44.2 1.0 CE A:LYS166 3.3 47.4 1.0 C11 A:JSN508 3.6 90.5 0.9 C9 A:JSN508 3.6 95.3 0.9 C6 A:JSN508 4.0 86.2 0.9 NZ A:LYS166 4.0 53.3 1.0 C10 A:JSN508 4.1 93.7 0.9 CD A:LYS166 4.2 54.8 1.0 C3 A:JSN508 4.3 95.5 0.9 CG A:LYS166 4.4 50.0 1.0 C14 A:JSN508 4.5 0.9 0.9 CG A:HIS201 4.5 78.3 1.0 ND1 A:HIS201 4.5 91.7 1.0 CB A:HIS201 4.6 64.0 1.0 F1 A:JSN508 4.7 92.5 0.9 N2 A:JSN508 4.7 83.7 0.9 CB A:VAL206 4.7 49.1 1.0 CD2 A:HIS201 4.9 83.1 1.0 C4 A:JSN508 4.9 88.2 0.9 CE1 A:HIS201 5.0 93.0 1.0

R.Zhang, P.J.Mcintyre, P.M.Collins, D.J.Foley, C.Arter, F.Von Delft, R.Bayliss, S.Warriner, A.Nelson. Construction of A Shape-Diverse Fragment Set: Design, Synthesis and Screen Against Aurora-A Kinase. Chemistry V. 25 6831 2019.
ISSN: ISSN 0947-6539
PubMed: 31026091
DOI: 10.1002/CHEM.201900815