Fluorine in PDB 3up2: Aurora A in Complex with RPM1686

All present enzymatic activity of Aurora A in Complex with RPM1686:
2.7.11.1;

The structure of Aurora A in Complex with RPM1686, PDB code: 3up2 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)	19.71 / 2.30
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.440, 82.440, 173.140, 90.00, 90.00, 120.00
R / Rfree (%)	20.6 / 24.9

The binding sites of Fluorine atom in the Aurora A in Complex with RPM1686 (pdb code 3up2). 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 RPM1686, PDB code: 3up2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Aurora A in Complex with RPM1686


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 RPM1686 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:44.3 occ:1.00 F26 A:0C81 0.0 44.3 1.0 C15 A:0C81 1.3 47.2 1.0 F27 A:0C81 2.2 47.6 1.0 F28 A:0C81 2.2 46.1 1.0 O25 A:0C81 2.3 49.1 1.0 C14 A:0C81 2.8 46.6 1.0 CG A:LEU263 3.3 33.3 1.0 CD2 A:LEU263 3.4 31.8 1.0 C09 A:0C81 3.5 40.0 1.0 CD1 A:LEU263 3.5 32.3 1.0 C13 A:0C81 3.5 47.5 1.0 CB A:ALA273 3.6 34.5 1.0 N03 A:0C81 3.7 38.0 1.0 O A:HOH47 4.0 37.0 1.0 O A:GLU260 4.1 40.2 1.0 C07 A:0C81 4.1 38.1 1.0 N02 A:0C81 4.5 34.8 1.0 C10 A:0C81 4.5 38.0 1.0 C12 A:0C81 4.6 45.0 1.0 C A:ASN261 4.6 35.7 1.0 CA A:ASN261 4.7 39.0 1.0 CG2 A:THR217 4.7 25.8 1.0 CB A:LEU263 4.7 27.7 1.0 O A:ASN261 4.8 34.4 1.0 O A:HOH65 4.8 53.5 1.0 C08 A:0C81 4.8 34.8 1.0 CA A:ALA273 4.9 39.8 1.0 O A:HOH66 5.0 58.2 1.0 N A:LEU262 5.0 33.0 1.0

Fluorine binding site 2 out of 3 in the Aurora A in Complex with RPM1686


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 RPM1686 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:47.6 occ:1.00 F27 A:0C81 0.0 47.6 1.0 C15 A:0C81 1.3 47.2 1.0 F28 A:0C81 2.2 46.1 1.0 F26 A:0C81 2.2 44.3 1.0 O25 A:0C81 2.2 49.1 1.0 O A:HOH65 2.7 53.5 1.0 O A:GLU260 2.8 40.2 1.0 C14 A:0C81 3.0 46.6 1.0 C13 A:0C81 3.1 47.5 1.0 O A:HOH76 3.8 43.7 1.0 CA A:ASN261 3.9 39.0 1.0 C A:GLU260 3.9 37.1 1.0 OD1 A:ASN261 4.0 49.6 1.0 O A:HOH66 4.2 58.2 1.0 C09 A:0C81 4.2 40.0 1.0 N A:ASN261 4.4 37.0 1.0 CB A:ASP274 4.4 50.9 1.0 C12 A:0C81 4.4 45.0 1.0 OD1 A:ASP274 4.5 59.8 1.0 C A:ASN261 4.5 35.7 1.0 O A:HOH47 4.7 37.0 1.0 CB A:ALA273 4.8 34.5 1.0 N03 A:0C81 4.8 38.0 1.0 CB A:ASN261 4.8 36.5 1.0 CG A:ASN261 4.8 48.1 1.0 O A:ASN261 4.9 34.4 1.0

Fluorine binding site 3 out of 3 in the Aurora A in Complex with RPM1686


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 RPM1686 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:46.1 occ:1.00 F28 A:0C81 0.0 46.1 1.0 C15 A:0C81 1.3 47.2 1.0 F27 A:0C81 2.2 47.6 1.0 F26 A:0C81 2.2 44.3 1.0 O25 A:0C81 2.2 49.1 1.0 O A:HOH47 3.1 37.0 1.0 O A:HOH66 3.4 58.2 1.0 CB A:ASP274 3.4 50.9 1.0 CB A:ALA273 3.5 34.5 1.0 C14 A:0C81 3.5 46.6 1.0 O A:HOH67 3.6 53.9 1.0 N A:ASP274 3.8 48.4 1.0 O A:HOH65 3.8 53.5 1.0 CA A:ASP274 3.9 49.1 1.0 OD1 A:ASP274 3.9 59.8 1.0 C A:ALA273 4.0 42.5 1.0 CG A:ASP274 4.1 56.5 1.0 N03 A:0C81 4.3 38.0 1.0 O A:ALA273 4.3 43.6 1.0 C13 A:0C81 4.4 47.5 1.0 C09 A:0C81 4.4 40.0 1.0 CA A:ALA273 4.4 39.8 1.0 CA A:ASN261 4.7 39.0 1.0 O A:GLU260 4.7 40.2 1.0 CD1 A:LEU263 4.8 32.3 1.0 O A:ASN261 4.8 34.4 1.0 C A:ASN261 4.9 35.7 1.0 OD1 A:ASN261 5.0 49.6 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