Fluorine in PDB 6c2r: Aurora A Ligand Complex

All present enzymatic activity of Aurora A Ligand Complex:
2.7.11.1;

The structure of Aurora A Ligand Complex, PDB code: 6c2r was solved by S.Antonysamy, A.Pustilnik, D.Manglicmot, K.Froning, K.Weichert, S.Wasserman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.70 / 1.96
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	83.598, 83.598, 76.159, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 22.8

The structure of Aurora A Ligand Complex also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Aurora A Ligand Complex (pdb code 6c2r). 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 Ligand Complex, PDB code: 6c2r:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Aurora A Ligand Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aurora A Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:38.4 occ:1.00 F32 A:EG7404 0.0 38.4 1.0 C8 A:EG7404 1.3 36.3 1.0 C3 A:EG7404 2.4 34.5 1.0 C11 A:EG7404 2.4 35.8 1.0 H57 A:EG7404 2.4 37.9 1.0 H37 A:EG7404 2.6 35.1 1.0 C24 A:EG7404 2.8 37.1 1.0 H60 A:EG7404 3.1 36.3 1.0 C15 A:EG7404 3.2 40.6 1.0 O31 A:EG7404 3.3 36.8 1.0 NH1 A:ARG220 3.6 40.6 1.0 O30 A:EG7404 3.6 45.7 1.0 C5 A:EG7404 3.6 34.0 1.0 N25 A:EG7404 3.6 31.4 1.0 C20 A:EG7404 3.6 37.3 1.0 H56 A:EG7404 3.8 36.8 1.0 O A:HOH554 3.9 57.2 1.0 C13 A:EG7404 4.0 33.1 1.0 NH2 A:ARG137 4.1 70.0 1.0 CZ A:ARG220 4.3 56.4 1.0 NE A:ARG220 4.3 47.9 1.0 NH1 A:ARG137 4.4 60.2 1.0 H39 A:EG7404 4.5 34.0 1.0 H43 A:EG7404 4.5 36.8 1.0 H42 A:EG7404 4.5 36.3 1.0 C16 A:EG7404 4.7 36.9 1.0 CD2 A:LEU139 4.7 35.9 1.0 C17 A:EG7404 4.7 36.7 1.0 CZ A:ARG137 4.7 77.6 1.0

Fluorine binding site 2 out of 2 in the Aurora A Ligand Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aurora A Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F404 b:49.3 occ:1.00 F33 A:EG7404 0.0 49.3 1.0 C9 A:EG7404 1.4 48.0 1.0 H55 A:EG7404 2.2 41.3 1.0 C7 A:EG7404 2.4 45.6 1.0 C10 A:EG7404 2.4 51.5 1.0 H50 A:EG7404 2.6 28.5 1.0 C23 A:EG7404 2.7 41.6 1.0 CL1 A:EG7404 2.9 62.0 1.0 CG2 A:VAL147 3.3 31.3 1.0 H48 A:EG7404 3.3 27.9 1.0 H45 A:EG7404 3.4 34.9 1.0 H54 A:EG7404 3.4 41.7 1.0 C21 A:EG7404 3.4 28.6 1.0 O A:HOH552 3.6 54.7 1.0 C2 A:EG7404 3.7 46.0 1.0 C4 A:EG7404 3.7 47.0 1.0 CB A:VAL147 3.7 31.2 1.0 CG1 A:VAL147 3.8 30.0 1.0 H40 A:EG7404 3.8 31.2 1.0 H46 A:EG7404 3.8 34.6 1.0 N28 A:EG7404 3.9 38.3 1.0 C18 A:EG7404 3.9 35.6 1.0 O A:LEU139 4.0 43.9 1.0 C1 A:EG7404 4.2 45.3 1.0 H49 A:EG7404 4.2 28.2 1.0 C12 A:EG7404 4.3 30.7 1.0 C6 A:EG7404 4.4 31.5 1.0 H47 A:EG7404 4.5 39.0 1.0 H36 A:EG7404 4.5 45.5 1.0 H38 A:EG7404 4.5 46.8 1.0 C19 A:EG7404 4.8 38.8 1.0 C A:LEU139 4.9 42.9 1.0

X.Gong, J.Du, S.H.Parsons, F.F.Merzoug, Y.Webster, P.W.Iversen, L.C.Chio, R.D.Van Horn, X.Lin, W.Blosser, B.Han, S.Jin, S.Yao, H.Bian, C.Ficklin, L.Fan, A.Kapoor, S.Antonysamy, A.M.Mc Nulty, K.Froning, D.Manglicmot, A.Pustilnik, K.Weichert, S.R.Wasserman, M.Dowless, C.Marugan, C.Baquero, M.J.Lallena, S.W.Eastman, Y.H.Hui, M.Z.Dieter, T.Doman, S.Chu, H.R.Qian, X.S.Ye, D.A.Barda, G.D.Plowman, C.Reinhard, R.M.Campbell, J.R.Henry, S.G.Buchanan. Aurora A Kinase Inhibition Is Synthetic Lethal with Loss of THERB1TUMOR Suppressor Gene. Cancer Discov V. 9 248 2019.
ISSN: ESSN 2159-8290
PubMed: 30373917
DOI: 10.1158/2159-8290.CD-18-0469