Fluorine in PDB 4j8m: Aurora A in Complex with CD532

All present enzymatic activity of Aurora A in Complex with CD532:
2.7.11.1;

The structure of Aurora A in Complex with CD532, PDB code: 4j8m was solved by J.G.Meyerowitz, W.C.Gustafson, K.M.Shokat, W.A.Weiss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.07 / 1.85
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	83.175, 92.943, 74.542, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 21.8

The structure of Aurora A in Complex with CD532 also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Arsenic	(As)	1 atom

The binding sites of Fluorine atom in the Aurora A in Complex with CD532 (pdb code 4j8m). 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 CD532, PDB code: 4j8m:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Aurora A in Complex with CD532


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 CD532 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:40.5 occ:1.00 F10 A:CJ5501 0.0 40.5 1.0 C09 A:CJ5501 1.3 37.7 1.0 F11 A:CJ5501 2.2 39.3 1.0 F12 A:CJ5501 2.2 41.7 1.0 HG3 A:PRO282 2.2 0.4 1.0 C08 A:CJ5501 2.3 29.9 1.0 H131 A:CJ5501 2.7 31.6 1.0 CG A:PRO282 2.9 0.3 1.0 C13 A:CJ5501 2.9 26.3 1.0 HG2 A:PRO282 2.9 0.4 1.0 O A:GLY145 3.1 27.4 1.0 HD3 A:PRO282 3.3 1.0 1.0 HD2 A:PRO282 3.3 1.0 1.0 H A:GLY142 3.3 41.0 1.0 CD A:PRO282 3.3 99.1 1.0 HG23 A:VAL147 3.3 41.2 1.0 C07 A:CJ5501 3.5 29.1 1.0 N A:GLY142 3.5 34.2 1.0 HA A:ASN146 3.5 32.6 1.0 HA A:LYS141 3.5 47.9 1.0 C A:GLY145 3.5 25.4 1.0 H071 A:CJ5501 3.7 34.9 1.0 HA3 A:GLY142 3.8 43.9 1.0 C A:LYS141 3.8 36.8 1.0 N A:ASN146 3.9 25.5 1.0 CA A:LYS141 4.0 39.9 1.0 H A:GLY145 4.1 34.4 1.0 CA A:ASN146 4.1 27.1 1.0 CA A:GLY142 4.2 36.6 1.0 CG2 A:VAL147 4.2 34.4 1.0 C04 A:CJ5501 4.2 24.0 1.0 CB A:PRO282 4.2 0.4 1.0 N A:LYS141 4.3 37.0 1.0 O A:GLY140 4.3 27.4 1.0 H A:VAL147 4.3 27.1 1.0 N A:GLY145 4.3 28.7 1.0 CA A:GLY145 4.4 25.9 1.0 C A:GLY140 4.4 31.5 1.0 C A:ASN146 4.4 25.6 1.0 HG22 A:VAL147 4.4 41.2 1.0 O A:HOH714 4.4 39.4 1.0 HB3 A:PRO282 4.5 0.7 1.0 HA3 A:GLY145 4.5 31.1 1.0 HG21 A:VAL147 4.5 41.2 1.0 O A:LYS141 4.5 39.4 1.0 H A:ASN146 4.5 30.6 1.0 N A:VAL147 4.5 22.6 1.0 O01 A:CJ5501 4.5 27.4 1.0 HB2 A:PRO282 4.6 0.7 1.0 C06 A:CJ5501 4.7 31.1 1.0 H A:LYS141 4.7 44.4 1.0 N A:PRO282 4.7 84.2 1.0 HA3 A:GLY140 4.8 37.3 1.0 C A:GLY142 4.9 39.3 1.0 C05 A:CJ5501 4.9 28.0 1.0 H A:PHE144 5.0 43.3 1.0 HA2 A:GLY142 5.0 43.9 1.0 HD23 A:LEU164 5.0 37.6 1.0

Fluorine binding site 2 out of 3 in the Aurora A in Complex with CD532


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 CD532 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:39.3 occ:1.00 F11 A:CJ5501 0.0 39.3 1.0 C09 A:CJ5501 1.3 37.7 1.0 F10 A:CJ5501 2.2 40.5 1.0 F12 A:CJ5501 2.2 41.7 1.0 C08 A:CJ5501 2.3 29.9 1.0 HG23 A:VAL147 2.7 41.2 1.0 H131 A:CJ5501 2.9 31.6 1.0 C13 A:CJ5501 2.9 26.3 1.0 HG22 A:VAL147 3.0 41.2 1.0 HG3 A:LYS162 3.2 37.2 1.0 N A:ASN146 3.2 25.5 1.0 C A:ASN146 3.3 25.6 1.0 CG2 A:VAL147 3.3 34.4 1.0 C07 A:CJ5501 3.3 29.1 1.0 H A:ASN146 3.3 30.6 1.0 C A:GLY145 3.3 25.4 1.0 O A:ASN146 3.4 27.8 1.0 HD23 A:LEU164 3.4 37.6 1.0 HA A:ASN146 3.5 32.6 1.0 CA A:ASN146 3.5 27.1 1.0 H071 A:CJ5501 3.5 34.9 1.0 HG2 A:LYS162 3.5 37.2 1.0 HA3 A:GLY145 3.6 31.1 1.0 HD21 A:LEU164 3.6 37.6 1.0 O A:GLY145 3.7 27.4 1.0 N A:VAL147 3.7 22.6 1.0 CG A:LYS162 3.8 31.0 1.0 HG21 A:VAL147 3.8 41.2 1.0 H A:VAL163 3.9 30.5 1.0 H A:VAL147 3.9 27.1 1.0 CA A:GLY145 4.0 25.9 1.0 CD2 A:LEU164 4.0 31.3 1.0 O A:VAL163 4.0 29.1 1.0 HD3 A:LYS162 4.2 47.8 1.0 C04 A:CJ5501 4.2 24.0 1.0 HG3 A:PRO282 4.3 0.4 1.0 HD22 A:LEU164 4.4 37.6 1.0 N A:GLY145 4.4 28.7 1.0 CA A:VAL147 4.4 18.6 1.0 CB A:VAL147 4.5 31.1 1.0 HA A:LYS162 4.5 27.3 1.0 HA A:VAL147 4.5 22.4 1.0 C06 A:CJ5501 4.5 31.1 1.0 CD A:LYS162 4.5 39.8 1.0 H A:GLY145 4.6 34.4 1.0 N A:VAL163 4.6 25.4 1.0 HE2 A:LYS162 4.6 57.0 1.0 HD2 A:PRO282 4.7 1.0 1.0 HD3 A:PRO282 4.7 1.0 1.0 HA A:LYS141 4.7 47.9 1.0 C A:VAL163 4.8 28.9 1.0 HA2 A:GLY145 4.8 31.1 1.0 H A:GLY142 4.8 41.0 1.0 O A:GLY140 4.9 27.4 1.0 C05 A:CJ5501 4.9 28.0 1.0 HG2 A:PRO282 4.9 0.4 1.0 CG A:PRO282 4.9 0.3 1.0 HB A:VAL147 4.9 37.3 1.0 CD A:PRO282 5.0 99.1 1.0 HA A:LEU164 5.0 33.4 1.0 CB A:LYS162 5.0 26.8 1.0

Fluorine binding site 3 out of 3 in the Aurora A in Complex with CD532


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 CD532 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:41.7 occ:1.00 F12 A:CJ5501 0.0 41.7 1.0 C09 A:CJ5501 1.3 37.7 1.0 F11 A:CJ5501 2.2 39.3 1.0 F10 A:CJ5501 2.2 40.5 1.0 C08 A:CJ5501 2.3 29.9 1.0 H071 A:CJ5501 2.4 34.9 1.0 C07 A:CJ5501 2.7 29.1 1.0 N A:GLY145 2.9 28.7 1.0 H A:GLY145 3.0 34.4 1.0 HA3 A:GLY145 3.0 31.1 1.0 HD23 A:LEU164 3.2 37.6 1.0 CA A:GLY145 3.2 25.9 1.0 C A:GLY145 3.2 25.4 1.0 HB2 A:PHE144 3.3 41.0 1.0 O A:GLY145 3.3 27.4 1.0 C A:PHE144 3.4 31.3 1.0 HG3 A:PRO282 3.5 0.4 1.0 HD22 A:LEU164 3.5 37.6 1.0 HD21 A:LEU164 3.5 37.6 1.0 CD2 A:LEU164 3.6 31.3 1.0 C13 A:CJ5501 3.6 26.3 1.0 HB3 A:PHE144 3.8 41.0 1.0 O A:HOH714 3.8 39.4 1.0 HD3 A:PRO282 3.8 1.0 1.0 N A:ASN146 3.8 25.5 1.0 CB A:PHE144 3.9 34.1 1.0 O A:PHE144 3.9 31.6 1.0 H A:PHE144 3.9 43.3 1.0 H131 A:CJ5501 4.0 31.6 1.0 CA A:PHE144 4.0 33.8 1.0 H A:ASN146 4.1 30.6 1.0 C06 A:CJ5501 4.1 31.1 1.0 H A:GLY142 4.1 41.0 1.0 HA2 A:GLY145 4.2 31.1 1.0 N A:PHE144 4.3 36.1 1.0 CG A:PRO282 4.3 0.3 1.0 CD A:PRO282 4.4 99.1 1.0 HG11 A:VAL279 4.4 63.3 1.0 HA3 A:GLY142 4.4 43.9 1.0 HA A:ASN146 4.5 32.6 1.0 O A:VAL163 4.5 29.1 1.0 HA A:LEU164 4.5 33.4 1.0 HD2 A:PRO282 4.5 1.0 1.0 N A:GLY142 4.6 34.2 1.0 CA A:ASN146 4.7 27.1 1.0 H061 A:CJ5501 4.7 37.3 1.0 HG23 A:VAL147 4.7 41.2 1.0 HG2 A:PRO282 4.7 0.4 1.0 C04 A:CJ5501 4.8 24.0 1.0 HD3 A:LYS162 4.8 47.8 1.0 HG3 A:LYS162 4.8 37.2 1.0 CA A:GLY142 4.9 36.6 1.0 HG2 A:LYS162 4.9 37.2 1.0 O A:GLY142 4.9 40.2 1.0 HA A:PHE144 4.9 40.6 1.0 C A:GLY142 4.9 39.3 1.0 C05 A:CJ5501 5.0 28.0 1.0

W.C.Gustafson, J.G.Meyerowitz, E.A.Nekritz, J.Chen, C.Benes, E.Charron, E.F.Simonds, R.Seeger, K.K.Matthay, N.T.Hertz, M.Eilers, K.M.Shokat, W.A.Weiss. Drugging Mycn Through An Allosteric Transition in Aurora Kinase A. Cancer Cell V. 26 414 2014.
ISSN: ISSN 1535-6108
PubMed: 25175806
DOI: 10.1016/J.CCR.2014.07.015