Chlorine in PDB 2xng: Structure of Aurora-A Bound to A Selective Imidazopyrazine Inhibitor

All present enzymatic activity of Structure of Aurora-A Bound to A Selective Imidazopyrazine Inhibitor:
2.7.11.1;

The structure of Structure of Aurora-A Bound to A Selective Imidazopyrazine Inhibitor, PDB code: 2xng was solved by M.Kosmopoulou, R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.10 / 2.61
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.096, 82.096, 171.628, 90.00, 90.00, 120.00
R / Rfree (%)	22.1 / 27.1

The binding sites of Chlorine atom in the Structure of Aurora-A Bound to A Selective Imidazopyrazine Inhibitor (pdb code 2xng). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Aurora-A Bound to A Selective Imidazopyrazine Inhibitor, PDB code: 2xng:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Aurora-A Bound to A Selective Imidazopyrazine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Aurora-A Bound to A Selective Imidazopyrazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1391 b:62.1 occ:0.50 CL A:A0H1391 0.0 62.1 0.5 CL A:A0H1391 0.2 62.5 0.5 C02 A:A0H1391 1.7 58.0 0.5 C02 A:A0H1391 1.8 58.0 0.5 N06 A:A0H1391 2.7 56.5 0.5 N06 A:A0H1391 2.8 56.4 0.5 C03 A:A0H1391 2.9 52.7 0.5 C03 A:A0H1391 3.1 52.7 0.5 C07 A:A0H1391 3.1 58.7 0.5 C07 A:A0H1391 3.2 58.6 0.5 CD1 A:LEU210 3.5 49.8 1.0 CD2 A:LEU194 3.8 40.1 1.0 C05 A:A0H1391 4.0 54.5 0.5 C05 A:A0H1391 4.0 54.5 0.5 CG1 A:VAL147 4.1 61.9 1.0 N04 A:A0H1391 4.1 51.3 0.5 CB A:ALA160 4.1 48.5 1.0 CD1 A:LEU263 4.2 43.1 1.0 N04 A:A0H1391 4.2 52.0 0.5 CB A:LEU210 4.2 52.3 1.0 CG A:LEU210 4.4 60.8 1.0 O A:GLU211 4.5 42.4 1.0 C08 A:A0H1391 4.6 59.4 0.5 C08 A:A0H1391 4.8 59.5 0.5 CG2 A:VAL147 4.8 53.7 1.0 CB A:VAL147 5.0 73.3 1.0 CD2 A:LEU210 5.0 51.5 1.0

Chlorine binding site 2 out of 2 in the Structure of Aurora-A Bound to A Selective Imidazopyrazine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Aurora-A Bound to A Selective Imidazopyrazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1391 b:62.5 occ:0.50 CL A:A0H1391 0.0 62.5 0.5 CL A:A0H1391 0.2 62.1 0.5 C02 A:A0H1391 1.7 58.0 0.5 C02 A:A0H1391 1.7 58.0 0.5 N06 A:A0H1391 2.8 56.5 0.5 N06 A:A0H1391 2.8 56.4 0.5 C03 A:A0H1391 2.8 52.7 0.5 C03 A:A0H1391 2.9 52.7 0.5 C07 A:A0H1391 3.2 58.7 0.5 C07 A:A0H1391 3.4 58.6 0.5 CD1 A:LEU210 3.4 49.8 1.0 CD2 A:LEU194 3.7 40.1 1.0 CB A:ALA160 4.0 48.5 1.0 CB A:LEU210 4.0 52.3 1.0 C05 A:A0H1391 4.0 54.5 0.5 C05 A:A0H1391 4.0 54.5 0.5 N04 A:A0H1391 4.1 51.3 0.5 N04 A:A0H1391 4.1 52.0 0.5 CG1 A:VAL147 4.1 61.9 1.0 CD1 A:LEU263 4.2 43.1 1.0 CG A:LEU210 4.3 60.8 1.0 O A:GLU211 4.4 42.4 1.0 C08 A:A0H1391 4.8 59.4 0.5 CD2 A:LEU210 4.9 51.5 1.0 CG2 A:VAL147 4.9 53.7 1.0 C08 A:A0H1391 4.9 59.5 0.5

N.Bouloc, J.M.Large, M.Kosmopoulou, C.Sun, A.Faisal, M.Matteucci, J.Reynisson, N.Brown, B.Atrash, J.Blagg, E.Mcdonald, S.Linardopoulos, R.Bayliss, V.Bavetsias. Structure-Based Design of Imidazo[1,2-A]Pyrazine Derivatives As Selective Inhibitors of Aurora-A Kinase in Cells. Bioorg. Med. Chem. Lett. V. 20 5988 2010.
ISSN: ESSN 1464-3405
PubMed: 20833547
DOI: 10.1016/J.BMCL.2010.08.091