Bromine in PDB 3uoh: Aurora A in Complex with RPM1722

All present enzymatic activity of Aurora A in Complex with RPM1722:
2.7.11.1;

The structure of Aurora A in Complex with RPM1722, PDB code: 3uoh 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)	19.90 / 2.80
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	85.750, 85.750, 76.940, 90.00, 90.00, 120.00
R / Rfree (%)	23 / 28.8

The binding sites of Bromine atom in the Aurora A in Complex with RPM1722 (pdb code 3uoh). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Aurora A in Complex with RPM1722, PDB code: 3uoh:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Aurora A in Complex with RPM1722


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Aurora A in Complex with RPM1722 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2 b:60.0 occ:1.00 BR2 A:0C42 0.0 60.0 1.0 C21 A:0C42 1.9 38.8 1.0 C20 A:0C42 2.8 46.6 1.0 C16 A:0C42 2.9 38.0 1.0 N04 A:0C42 3.1 33.4 1.0 CB A:ALA273 3.4 45.1 1.0 CD1 A:LEU263 3.6 25.4 1.0 O A:HOH403 3.7 46.1 1.0 CG A:LEU263 3.9 28.3 1.0 C13 A:0C42 4.0 37.9 1.0 CD2 A:LEU263 4.0 29.1 1.0 C19 A:0C42 4.1 71.5 1.0 C17 A:0C42 4.2 24.8 1.0 O A:GLU260 4.2 64.4 1.0 O A:ASN261 4.2 39.4 1.0 CG2 A:VAL279 4.3 60.2 1.0 CA A:ASN261 4.3 47.0 1.0 C A:ASN261 4.5 39.2 1.0 C14 A:0C42 4.6 43.3 1.0 C18 A:0C42 4.7 41.7 1.0 N02 A:0C42 4.7 26.6 1.0 CA A:ALA273 4.9 46.1 1.0

Bromine binding site 2 out of 2 in the Aurora A in Complex with RPM1722


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Aurora A in Complex with RPM1722 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1 b:61.5 occ:1.00 BR2 B:0C41 0.0 61.5 1.0 C21 B:0C41 1.9 40.5 1.0 C20 B:0C41 2.8 44.3 1.0 C16 B:0C41 2.9 37.5 1.0 N04 B:0C41 3.1 33.7 1.0 CB B:ALA273 3.4 45.4 1.0 CD1 B:LEU263 3.6 26.8 1.0 O B:HOH3 3.8 44.2 1.0 CG B:LEU263 3.8 27.2 1.0 CD2 B:LEU263 3.9 26.4 1.0 C13 B:0C41 4.0 35.1 1.0 O B:GLU260 4.1 64.8 1.0 C19 B:0C41 4.2 64.8 1.0 C17 B:0C41 4.2 22.7 1.0 O B:ASN261 4.2 38.7 1.0 CG2 B:VAL279 4.3 59.4 1.0 CA B:ASN261 4.3 45.5 1.0 C B:ASN261 4.4 38.6 1.0 C14 B:0C41 4.6 46.2 1.0 C18 B:0C41 4.7 41.8 1.0 N02 B:0C41 4.7 29.0 1.0 CA B:ALA273 4.9 47.7 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