Chlorine in PDB 3h0z: Aurora A in Complex with A Bisanilinopyrimidine

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

The structure of Aurora A in Complex with A Bisanilinopyrimidine, PDB code: 3h0z was solved by C.Wiesmann, M.H.Ultsch, A.G.Cochran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.92
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	83.712, 86.875, 122.752, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 28.6

The structure of Aurora A in Complex with A Bisanilinopyrimidine also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Aurora A in Complex with A Bisanilinopyrimidine (pdb code 3h0z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Aurora A in Complex with A Bisanilinopyrimidine, PDB code: 3h0z:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Aurora A in Complex with A Bisanilinopyrimidine


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 A Bisanilinopyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:50.1 occ:1.00 CL1 A:45B1 0.0 50.1 1.0 C13 A:45B1 1.8 48.6 1.0 C8 A:45B1 2.7 49.8 1.0 C12 A:45B1 2.8 48.5 1.0 N1 A:45B1 3.0 50.2 1.0 OG1 A:THR217 3.3 47.2 1.0 C7 A:45B1 3.4 51.5 1.0 O2 A:45B1 3.5 47.1 1.0 CD2 A:TYR219 3.5 55.5 1.0 CB A:TYR219 3.6 56.0 1.0 CG A:TYR219 3.6 56.0 1.0 CG2 A:THR217 3.8 44.5 1.0 CB A:THR217 3.9 45.8 1.0 C9 A:45B1 4.0 50.3 1.0 C11 A:45B1 4.0 49.5 1.0 CB A:GLU260 4.1 53.0 1.0 CE2 A:TYR219 4.3 55.5 1.0 CA A:GLU260 4.3 51.6 1.0 CD1 A:TYR219 4.5 57.2 1.0 C6 A:45B1 4.5 52.1 1.0 C10 A:45B1 4.5 50.5 1.0 O A:GLU260 4.9 52.3 1.0 N A:ARG220 4.9 59.1 1.0 CA A:TYR219 4.9 55.4 1.0

Chlorine binding site 2 out of 3 in the Aurora A in Complex with A Bisanilinopyrimidine


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 A Bisanilinopyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:69.3 occ:1.00 CL1 B:45B1 0.0 69.3 1.0 C13 B:45B1 1.8 68.5 1.0 C8 B:45B1 2.8 68.4 1.0 C12 B:45B1 2.8 67.9 1.0 N1 B:45B1 3.0 68.0 1.0 O2 B:45B1 3.2 66.2 1.0 C7 B:45B1 3.3 65.5 1.0 OG1 B:THR217 3.5 50.4 1.0 CD2 B:TYR219 3.7 59.5 1.0 CG2 B:THR217 3.9 52.6 1.0 CG B:TYR219 3.9 59.3 1.0 CB B:TYR219 3.9 59.8 1.0 CB B:THR217 4.0 51.2 1.0 C9 B:45B1 4.1 69.0 1.0 C11 B:45B1 4.1 68.1 1.0 CB B:GLU260 4.2 66.7 1.0 CA B:GLU260 4.3 63.7 1.0 C6 B:45B1 4.3 65.8 1.0 CE2 B:TYR219 4.4 60.4 1.0 O B:GLU260 4.5 61.8 1.0 C10 B:45B1 4.6 68.6 1.0 CD1 B:TYR219 4.7 60.6 1.0 C14 B:45B1 4.8 65.9 1.0 C B:GLU260 4.9 61.3 1.0

Chlorine binding site 3 out of 3 in the Aurora A in Complex with A Bisanilinopyrimidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Aurora A in Complex with A Bisanilinopyrimidine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1 b:63.0 occ:1.00 CL1 C:45B1 0.0 63.0 1.0 C13 C:45B1 1.8 62.2 1.0 C12 C:45B1 2.8 62.4 1.0 C8 C:45B1 2.8 62.3 1.0 N1 C:45B1 3.0 62.7 1.0 O2 C:45B1 3.4 60.5 1.0 C7 C:45B1 3.4 62.0 1.0 OG1 C:THR217 3.5 49.1 1.0 CD2 C:TYR219 3.7 58.0 1.0 CG C:TYR219 3.9 58.6 1.0 CB C:TYR219 3.9 58.2 1.0 CG2 C:THR217 4.0 48.8 1.0 CB C:GLU260 4.1 67.0 1.0 C11 C:45B1 4.1 63.2 1.0 C9 C:45B1 4.1 62.3 1.0 CB C:THR217 4.2 47.9 1.0 CE2 C:TYR219 4.4 58.4 1.0 CA C:GLU260 4.4 64.6 1.0 C6 C:45B1 4.5 62.1 1.0 C10 C:45B1 4.6 63.2 1.0 CD1 C:TYR219 4.7 58.6 1.0 O C:GLU260 4.9 67.8 1.0

I.Aliagas-Martin, D.Burdick, L.Corson, J.Dotson, J.Drummond, C.Fields, O.W.Huang, T.Hunsaker, T.Kleinheinz, E.Krueger, J.Liang, J.Moffat, G.Phillips, R.Pulk, T.E.Rawson, M.Ultsch, L.Walker, C.Wiesmann, B.Zhang, B.Y.Zhu, A.G.Cochran. A Class of 2,4-Bisanilinopyrimidine Aurora A Inhibitors with Unusually High Selectivity Against Aurora B. J.Med.Chem. V. 52 3300 2009.
ISSN: ISSN 0022-2623
PubMed: 19402633
DOI: 10.1021/JM9000314