Chlorine in PDB 3uo6: Aurora A in Complex with YL5-083

All present enzymatic activity of Aurora A in Complex with YL5-083:
2.7.11.1;

The structure of Aurora A in Complex with YL5-083, PDB code: 3uo6 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)	18.89 / 2.80
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	85.700, 85.700, 76.650, 90.00, 90.00, 120.00
R / Rfree (%)	22.9 / 27.6

The binding sites of Chlorine atom in the Aurora A in Complex with YL5-083 (pdb code 3uo6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Aurora A in Complex with YL5-083, PDB code: 3uo6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Aurora A in Complex with YL5-083


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aurora A in Complex with YL5-083 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:49.5 occ:1.00 CL2 A:0BY1 0.0 49.5 1.0 C21 A:0BY1 1.7 42.0 1.0 C20 A:0BY1 2.7 46.3 1.0 C16 A:0BY1 2.7 34.3 1.0 N04 A:0BY1 3.1 30.2 1.0 CB A:ALA273 3.4 36.8 1.0 O A:HOH403 3.6 45.0 1.0 CG2 A:VAL279 3.7 53.9 1.0 CD1 A:LEU263 3.7 20.0 1.0 C13 A:0BY1 3.9 38.0 1.0 CG A:LEU263 3.9 31.6 1.0 CD2 A:LEU263 4.0 26.8 1.0 C19 A:0BY1 4.0 52.0 1.0 C17 A:0BY1 4.0 26.2 1.0 O A:GLU260 4.3 60.1 1.0 C18 A:0BY1 4.5 42.1 1.0 CA A:ASN261 4.6 44.6 1.0 O A:ASN261 4.6 42.5 1.0 C14 A:0BY1 4.6 45.0 1.0 N02 A:0BY1 4.6 28.2 1.0 C A:ASN261 4.7 40.6 1.0 CA A:ALA273 4.9 49.0 1.0

Chlorine binding site 2 out of 2 in the Aurora A in Complex with YL5-083


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aurora A in Complex with YL5-083 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:52.6 occ:1.00 CL2 B:0BY2 0.0 52.6 1.0 C21 B:0BY2 1.7 38.4 1.0 C20 B:0BY2 2.7 38.4 1.0 C16 B:0BY2 2.7 36.2 1.0 N04 B:0BY2 3.1 31.8 1.0 CB B:ALA273 3.3 35.9 1.0 CD1 B:LEU263 3.5 19.4 1.0 O B:HOH3 3.6 41.2 1.0 CG B:LEU263 3.8 29.2 1.0 C13 B:0BY2 3.8 34.0 1.0 CD2 B:LEU263 3.8 26.0 1.0 C19 B:0BY2 4.0 49.7 1.0 C17 B:0BY2 4.0 21.8 1.0 C14 B:0BY2 4.3 38.2 1.0 O B:GLU260 4.4 55.8 1.0 C18 B:0BY2 4.5 40.3 1.0 N02 B:0BY2 4.6 29.4 1.0 O B:ASN261 4.6 41.0 1.0 CA B:ASN261 4.7 44.5 1.0 C B:ASN261 4.8 41.9 1.0 CA B:ALA273 4.9 50.0 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