Chlorine in PDB 3h0y: 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: 3h0y 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 / 2.50
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.377, 81.377, 170.892, 90.00, 90.00, 120.00
R / Rfree (%)	20.8 / 28.5

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

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Aurora A in Complex with A Bisanilinopyrimidine (pdb code 3h0y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Aurora A in Complex with A Bisanilinopyrimidine, PDB code: 3h0y:

Chlorine binding site 1 out of 1 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:79.3 occ:1.00 CL1 A:48B1 0.0 79.3 1.0 C5 A:48B1 1.8 75.7 1.0 C6 A:48B1 2.8 74.1 1.0 C4 A:48B1 2.9 71.1 1.0 N9 A:48B1 3.0 47.4 1.0 C7 A:48B1 3.3 68.7 1.0 O A:HOH17 3.3 40.7 1.0 OG1 A:THR217 3.4 40.4 1.0 CG2 A:THR217 3.5 35.6 1.0 C1 A:48B1 4.1 74.0 1.0 CB A:THR217 4.1 37.0 1.0 C14 A:48B1 4.1 44.2 1.0 C3 A:48B1 4.1 74.0 1.0 O8 A:48B1 4.4 68.8 1.0 C13 A:48B1 4.5 42.8 1.0 C28 A:48B1 4.6 37.4 1.0 C2 A:48B1 4.6 73.9 1.0 O31 A:48B1 4.9 38.3 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