Bromine in PDB 4b0g: Complex of Aurora-A Bound to An Imidazopyridine-Based Inhibitor

All present enzymatic activity of Complex of Aurora-A Bound to An Imidazopyridine-Based Inhibitor:
2.7.11.1;

The structure of Complex of Aurora-A Bound to An Imidazopyridine-Based Inhibitor, PDB code: 4b0g 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)	19.797 / 2.50
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	83.562, 83.562, 76.146, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 26.3

The binding sites of Bromine atom in the Complex of Aurora-A Bound to An Imidazopyridine-Based Inhibitor (pdb code 4b0g). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Complex of Aurora-A Bound to An Imidazopyridine-Based Inhibitor, PDB code: 4b0g:

Bromine binding site 1 out of 1 in the Complex of Aurora-A Bound to An Imidazopyridine-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Complex of Aurora-A Bound to An Imidazopyridine-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1392 b:66.7 occ:1.00 BR A:VEK1392 0.0 66.7 1.0 C11 A:VEK1392 1.9 31.5 1.0 C13 A:VEK1392 2.9 30.9 1.0 C10 A:VEK1392 2.9 32.4 1.0 N09 A:VEK1392 3.2 37.1 1.0 C26 A:VEK1392 3.3 39.2 1.0 CD1 A:LEU210 3.5 35.0 1.0 CD2 A:LEU194 3.8 32.3 1.0 CG1 A:VAL147 3.8 30.3 1.0 C27 A:VEK1392 4.1 42.8 1.0 CB A:ALA160 4.2 31.8 1.0 N14 A:VEK1392 4.2 30.8 1.0 C25 A:VEK1392 4.3 31.8 1.0 CG2 A:VAL147 4.3 41.0 1.0 CB A:LEU210 4.5 33.4 1.0 C08 A:VEK1392 4.6 36.7 1.0 CG A:LEU210 4.6 35.3 1.0 CE A:LYS162 4.7 52.5 1.0 CD1 A:LEU263 4.7 31.5 1.0 CB A:VAL147 4.7 38.8 1.0 C15 A:VEK1392 4.8 32.1 1.0 O A:GLU211 4.8 33.5 1.0

V.Bavetsias, S.Crumpler, C.Sun, S.Avery, B.Atrash, A.Faisal, A.S.Moore, M.Kosmopoulou, N.Brown, P.W.Sheldrake, K.Bush, A.Henley, G.Box, M.Valenti, A.De Haven Brandon, F.I.Raynaud, P.Workman, S.A.Eccles, R.Bayliss, S.Linardopoulos, J.Blagg. Optimization of Imidazo[4,5-B]Pyridine-Based Kinase Inhibitors: Identification of A Dual FLT3/Aurora Kinase Inhibitor As An Orally Bioavailable Preclinical Development Candidate For the Treatment of Acute Myeloid Leukemia. J.Med.Chem. V. 55 8721 2012.
ISSN: ISSN 0022-2623
PubMed: 23043539
DOI: 10.1021/JM300952S