Chlorine in PDB 3uok: Aurora A in Complex with YL5-81-1

All present enzymatic activity of Aurora A in Complex with YL5-81-1:
2.7.11.1;

The structure of Aurora A in Complex with YL5-81-1, PDB code: 3uok 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)	19.89 / 2.95
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	85.750, 85.750, 76.700, 90.00, 90.00, 120.00
R / Rfree (%)	22.3 / 27.6

The structure of Aurora A in Complex with YL5-81-1 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Aurora A in Complex with YL5-81-1 (pdb code 3uok). 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 YL5-81-1, PDB code: 3uok:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Aurora A in Complex with YL5-81-1


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 YL5-81-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2 b:42.6 occ:1.00 CL1 A:0C62 0.0 42.6 1.0 C02 A:0C62 1.7 31.7 1.0 C03 A:0C62 2.6 32.7 1.0 C07 A:0C62 2.7 31.1 1.0 N08 A:0C62 3.1 29.9 1.0 CB A:ALA273 3.2 36.4 1.0 CD1 A:LEU263 3.5 17.2 1.0 CD2 A:LEU263 3.6 25.8 1.0 O A:HOH1 3.6 34.4 1.0 CG A:LEU263 3.6 19.0 1.0 C09 A:0C62 3.8 27.4 1.0 C04 A:0C62 3.9 45.5 1.0 C06 A:0C62 4.0 24.9 1.0 O A:GLU260 4.4 34.7 1.0 N25 A:0C62 4.4 16.3 1.0 C05 A:0C62 4.5 31.3 1.0 C10 A:0C62 4.5 44.3 1.0 F11 A:0C62 4.6 43.1 1.0 O A:ASN261 4.6 30.2 1.0 CG2 A:VAL279 4.6 44.1 1.0 CA A:ALA273 4.7 41.0 1.0 CA A:ASN261 4.7 36.7 1.0 C A:ASN261 4.7 26.8 1.0 NZ A:LYS162 4.9 48.0 1.0 CG2 A:THR217 5.0 32.7 1.0

Chlorine binding site 2 out of 2 in the Aurora A in Complex with YL5-81-1


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 YL5-81-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:41.3 occ:1.00 CL1 B:0C61 0.0 41.3 1.0 C02 B:0C61 1.7 32.6 1.0 C03 B:0C61 2.6 34.6 1.0 C07 B:0C61 2.7 33.3 1.0 N08 B:0C61 3.1 26.6 1.0 CB B:ALA273 3.2 36.5 1.0 CD1 B:LEU263 3.5 17.9 1.0 CD2 B:LEU263 3.6 26.0 1.0 CG B:LEU263 3.6 19.9 1.0 O B:HOH3 3.6 26.5 1.0 C09 B:0C61 3.8 23.5 1.0 C04 B:0C61 3.9 46.5 1.0 C06 B:0C61 4.0 25.1 1.0 O B:GLU260 4.4 33.6 1.0 N25 B:0C61 4.4 16.7 1.0 C05 B:0C61 4.5 31.6 1.0 C10 B:0C61 4.5 42.3 1.0 F11 B:0C61 4.6 44.2 1.0 CG2 B:VAL279 4.6 42.7 1.0 O B:ASN261 4.7 29.3 1.0 CA B:ALA273 4.7 40.7 1.0 CA B:ASN261 4.7 36.2 1.0 C B:ASN261 4.8 26.4 1.0 NZ B:LYS162 4.9 47.6 1.0 CG2 B:THR217 4.9 33.3 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