Fluorine in PDB 3ha6: Crystal Structure of Aurora A in Complex with TPX2 and Compound 10

All present enzymatic activity of Crystal Structure of Aurora A in Complex with TPX2 and Compound 10:
2.7.11.1;

The structure of Crystal Structure of Aurora A in Complex with TPX2 and Compound 10, PDB code: 3ha6 was solved by B.Zhao, M.A.Clark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.36
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	86.464, 86.464, 143.345, 90.00, 90.00, 120.00
R / Rfree (%)	22.4 / 25.2

The binding sites of Fluorine atom in the Crystal Structure of Aurora A in Complex with TPX2 and Compound 10 (pdb code 3ha6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Aurora A in Complex with TPX2 and Compound 10, PDB code: 3ha6:

Fluorine binding site 1 out of 1 in the Crystal Structure of Aurora A in Complex with TPX2 and Compound 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Aurora A in Complex with TPX2 and Compound 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:87.8 occ:1.00 F38 A:2JZ1 0.0 87.8 1.0 C24 A:2JZ1 1.3 98.5 1.0 C7 A:2JZ1 2.3 0.9 1.0 C21 A:2JZ1 2.4 0.6 1.0 C16 A:2JZ1 2.9 99.6 1.0 CD2 A:TYR219 3.5 56.4 1.0 N31 A:2JZ1 3.5 79.5 1.0 C4 A:2JZ1 3.6 0.4 1.0 C6 A:2JZ1 3.6 0.2 1.0 C17 A:2JZ1 3.7 97.2 1.0 CE2 A:TYR219 3.9 58.3 1.0 C26 A:2JZ1 4.1 81.1 1.0 C3 A:2JZ1 4.1 0.6 1.0 OG1 A:THR217 4.1 55.3 1.0 N33 A:2JZ1 4.1 89.8 1.0 C28 A:2JZ1 4.2 73.1 1.0 N35 A:2JZ1 4.3 73.6 1.0 CG A:TYR219 4.4 54.7 1.0 CG2 A:THR217 4.4 54.7 1.0 CG A:GLU260 4.7 53.0 1.0 CB A:THR217 4.8 54.1 1.0 CB A:TYR219 4.8 53.2 1.0 CZ A:TYR219 5.0 58.5 1.0

M.A.Clark, R.A.Acharya, C.C.Arico-Muendel, S.L.Belyanskaya, D.R.Benjamin, N.R.Carlson, P.A.Centrella, C.H.Chiu, S.P.Creaser, J.W.Cuozzo, C.P.Davie, Y.Ding, G.J.Franklin, K.D.Franzen, M.L.Gefter, S.P.Hale, N.J.Hansen, D.I.Israel, J.Jiang, M.J.Kavarana, M.S.Kelley, C.S.Kollmann, F.Li, K.Lind, S.Mataruse, P.F.Medeiros, J.A.Messer, P.Myers, H.O'keefe, M.C.Oliff, C.E.Rise, A.L.Satz, S.R.Skinner, J.L.Svendsen, L.Tang, K.Van Vloten, R.W.Wagner, G.Yao, B.Zhao, B.A.Morgan. Design, Synthesis and Selection of Dna-Encoded Small-Molecule Libraries. Nat.Chem.Biol. V. 5 647 2009.
ISSN: ISSN 1552-4450
PubMed: 19648931
DOI: 10.1038/NCHEMBIO.211