Fluorine in PDB 3uod: Aurora A in Complex with RPM1693

All present enzymatic activity of Aurora A in Complex with RPM1693:
2.7.11.1;

The structure of Aurora A in Complex with RPM1693, PDB code: 3uod 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)	19.69 / 2.50
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.980, 81.980, 173.810, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 26.2

The binding sites of Fluorine atom in the Aurora A in Complex with RPM1693 (pdb code 3uod). 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 RPM1693, PDB code: 3uod:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Aurora A in Complex with RPM1693


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 RPM1693 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:61.2 occ:1.00 F25 A:0C31 0.0 61.2 1.0 C15 A:0C31 1.3 49.1 1.0 F27 A:0C31 2.2 43.4 1.0 F26 A:0C31 2.2 45.8 1.0 C14 A:0C31 2.4 45.7 1.0 N03 A:0C31 2.5 40.1 1.0 C09 A:0C31 2.8 40.7 1.0 C07 A:0C31 3.1 33.9 1.0 CD1 A:LEU263 3.4 27.7 1.0 CB A:ALA273 3.5 34.4 1.0 C08 A:0C31 3.5 34.0 1.0 C13 A:0C31 3.6 44.1 1.0 O A:HOH45 3.8 54.5 1.0 N02 A:0C31 4.0 37.6 1.0 O A:HOH33 4.1 50.6 1.0 CG A:LEU263 4.2 33.1 1.0 C10 A:0C31 4.2 40.4 1.0 CD2 A:LEU263 4.5 36.5 1.0 C05 A:0C31 4.6 36.0 1.0 CA A:ALA273 4.7 42.2 1.0 C A:ALA273 4.7 41.2 1.0 CB A:ASP274 4.8 50.8 1.0 N A:ASP274 4.8 48.3 1.0 C12 A:0C31 4.8 38.0 1.0 CD2 A:LEU194 4.9 30.3 1.0 C06 A:0C31 4.9 36.6 1.0

Fluorine binding site 2 out of 3 in the Aurora A in Complex with RPM1693


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 RPM1693 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:45.8 occ:1.00 F26 A:0C31 0.0 45.8 1.0 C15 A:0C31 1.3 49.1 1.0 F25 A:0C31 2.2 61.2 1.0 F27 A:0C31 2.2 43.4 1.0 C14 A:0C31 2.3 45.7 1.0 C13 A:0C31 2.9 44.1 1.0 CB A:ALA273 3.3 34.4 1.0 O A:GLU260 3.4 47.2 1.0 C09 A:0C31 3.5 40.7 1.0 CG A:LEU263 3.5 33.1 1.0 CD1 A:LEU263 3.6 27.7 1.0 CD2 A:LEU263 3.8 36.5 1.0 N03 A:0C31 4.0 40.1 1.0 CA A:ASN261 4.1 42.5 1.0 C A:ASN261 4.1 42.0 1.0 C12 A:0C31 4.2 38.0 1.0 CG2 A:THR217 4.3 22.8 1.0 C A:GLU260 4.4 39.0 1.0 O A:ASN261 4.4 38.6 1.0 C07 A:0C31 4.5 33.9 1.0 N A:LEU262 4.6 39.0 1.0 C10 A:0C31 4.6 40.4 1.0 N A:ASN261 4.7 41.7 1.0 CA A:ALA273 4.8 42.2 1.0 N02 A:0C31 4.8 37.6 1.0 CB A:ASP274 4.8 50.8 1.0 N A:ASP274 4.9 48.3 1.0 CB A:LEU263 4.9 30.6 1.0 C11 A:0C31 4.9 39.0 1.0 C A:LEU262 4.9 36.9 1.0 O A:LEU262 4.9 34.6 1.0

Fluorine binding site 3 out of 3 in the Aurora A in Complex with RPM1693


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 RPM1693 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:43.4 occ:1.00 F27 A:0C31 0.0 43.4 1.0 C15 A:0C31 1.3 49.1 1.0 F25 A:0C31 2.2 61.2 1.0 F26 A:0C31 2.2 45.8 1.0 C14 A:0C31 2.3 45.7 1.0 C13 A:0C31 3.0 44.1 1.0 O A:HOH33 3.1 50.6 1.0 C09 A:0C31 3.4 40.7 1.0 CB A:ASP274 3.7 50.8 1.0 OD2 A:ASP274 3.7 77.5 1.0 N03 A:0C31 3.8 40.1 1.0 O A:GLU260 3.9 47.2 1.0 CG A:ASP274 4.2 62.7 1.0 C12 A:0C31 4.2 38.0 1.0 CB A:ALA273 4.4 34.4 1.0 O A:HOH45 4.5 54.5 1.0 C10 A:0C31 4.6 40.4 1.0 CA A:ASP274 4.7 55.1 1.0 N A:ASP274 4.7 48.3 1.0 OD1 A:ASN261 4.7 51.6 1.0 CA A:ASN261 4.7 42.5 1.0 C07 A:0C31 4.9 33.9 1.0 C11 A:0C31 4.9 39.0 1.0 NZ A:LYS162 5.0 62.9 1.0 C A:GLU260 5.0 39.0 1.0

M.P.Martin, J.Y.Zhu, H.R.Lawrence, R.Pireddu, Y.Luo, R.Alam, S.Ozcan, S.M.Sebti, N.J.Lawrence, E.Schonbrunn. A Novel Mechanism By Which Small Molecule Inhibitors Induce the Dfg Flip in Aurora A. Acs Chem.Biol. V. 7 698 2012.
ISSN: ISSN 1554-8929
PubMed: 22248356
DOI: 10.1021/CB200508B