Chlorine in PDB 5aaf: Aurora A Kinase Bound to An Imidazopyridine Inhibitor (14A)

All present enzymatic activity of Aurora A Kinase Bound to An Imidazopyridine Inhibitor (14A):
2.7.11.1;

The structure of Aurora A Kinase Bound to An Imidazopyridine Inhibitor (14A), PDB code: 5aaf was solved by P.J.Mcintyre, R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.650 / 2.78
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.510, 82.510, 169.650, 90.00, 90.00, 120.00
R / Rfree (%)	23.97 / 28.71

The binding sites of Chlorine atom in the Aurora A Kinase Bound to An Imidazopyridine Inhibitor (14A) (pdb code 5aaf). 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 Kinase Bound to An Imidazopyridine Inhibitor (14A), PDB code: 5aaf:

Chlorine binding site 1 out of 1 in the Aurora A Kinase Bound to An Imidazopyridine Inhibitor (14A)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aurora A Kinase Bound to An Imidazopyridine Inhibitor (14A) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:0.5 occ:1.00 CL1 A:NL41001 0.0 0.5 1.0 C16 A:NL41001 1.7 94.9 1.0 C18 A:NL41001 2.7 90.3 1.0 C15 A:NL41001 2.7 97.9 1.0 C14 A:NL41001 3.0 0.6 1.0 C13 A:NL41001 3.4 0.0 1.0 C32 A:NL41001 3.9 0.3 1.0 CD1 A:LEU263 4.0 87.7 1.0 N19 A:NL41001 4.0 89.0 1.0 CD2 A:LEU194 4.0 78.3 1.0 C31 A:NL41001 4.0 96.3 1.0 CD1 A:LEU210 4.1 96.6 1.0 CG1 A:VAL147 4.2 97.0 1.0 N12 A:NL41001 4.4 0.9 1.0 C20 A:NL41001 4.5 89.4 1.0 CB A:ALA160 4.6 84.8 1.0 N33 A:NL41001 4.6 0.6 1.0 CG2 A:VAL147 4.8 0.5 1.0

V.Bavetsias, Y.Perez-Fuertes, P.J.Mcintyre, B.Atrash, M.Kosmopoulou, L.O'fee, R.Burke, C.Sun, A.Faisal, K.Bush, S.Avery, A.Henley, F.I.Raynaud, S.Linardopoulos, R.Bayliss, J.Blagg. 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives For Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent. Bioorg.Med.Chem.Lett. V. 25 4203 2015.
ISSN: ISSN 0960-894X
PubMed: 26296477
DOI: 10.1016/J.BMCL.2015.08.003