Fluorine in PDB 4c2v: Aurora B Kinase in Complex with the Specific Inhibitor Barasertib

All present enzymatic activity of Aurora B Kinase in Complex with the Specific Inhibitor Barasertib:
2.7.11.1;

The structure of Aurora B Kinase in Complex with the Specific Inhibitor Barasertib, PDB code: 4c2v was solved by F.Sessa, F.Villa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.77 / 1.49
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.065, 68.101, 117.087, 90.00, 96.65, 90.00
R / Rfree (%)	16.662 / 19.747

The binding sites of Fluorine atom in the Aurora B Kinase in Complex with the Specific Inhibitor Barasertib (pdb code 4c2v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Aurora B Kinase in Complex with the Specific Inhibitor Barasertib, PDB code: 4c2v:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Aurora B Kinase in Complex with the Specific Inhibitor Barasertib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aurora B Kinase in Complex with the Specific Inhibitor Barasertib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1357 b:41.8 occ:1.00 FAD A:YJA1357 0.0 41.8 1.0 CBC A:YJA1357 1.5 33.4 1.0 CAK A:YJA1357 2.4 30.6 1.0 CAG A:YJA1357 2.5 32.7 1.0 CD1 A:PHE104 3.3 63.9 1.0 CD1 A:LEU138 3.4 30.2 1.0 CBD A:YJA1357 3.7 31.2 1.0 CAE A:YJA1357 3.8 32.7 1.0 CD2 A:LEU124 3.9 26.6 1.0 O A:HOH2016 4.0 43.2 1.0 CD A:LYS122 4.1 33.4 1.0 CE1 A:PHE104 4.1 66.4 1.0 OE1 A:GLU141 4.2 43.7 1.0 CB A:PHE104 4.2 49.1 1.0 CG A:PHE104 4.2 59.6 1.0 CE A:LYS122 4.2 41.8 1.0 CAH A:YJA1357 4.2 33.6 1.0 CD1 A:LEU168 4.3 15.6 1.0 OE2 A:GLU141 4.4 35.1 1.0 CD A:GLU141 4.5 30.3 1.0 NZ A:LYS122 4.6 46.2 1.0 CD1 A:LEU124 4.7 28.9 1.0 OAB A:YJA1357 4.9 33.5 1.0 CG A:LEU138 4.9 25.1 1.0 CG A:LEU124 4.9 22.0 1.0 NAX A:YJA1357 4.9 27.5 1.0

Fluorine binding site 2 out of 2 in the Aurora B Kinase in Complex with the Specific Inhibitor Barasertib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Aurora B Kinase in Complex with the Specific Inhibitor Barasertib within 5.0Å range: probe atom residue distance (Å) B Occ B:F1357 b:63.1 occ:1.00 FAD B:YJA1357 0.0 63.1 1.0 CBC B:YJA1357 1.6 45.0 1.0 CAK B:YJA1357 2.6 43.5 1.0 CAG B:YJA1357 2.7 41.6 1.0 NZ B:LYS122 2.9 36.4 1.0 CE B:LYS122 3.7 30.3 1.0 OE2 B:GLU141 3.8 44.1 1.0 CBD B:YJA1357 3.9 38.2 1.0 CAE B:YJA1357 4.0 42.5 1.0 CD2 B:LEU138 4.1 36.0 1.0 CD B:LYS122 4.2 26.3 1.0 CD B:GLU141 4.2 30.8 1.0 OE1 B:GLU141 4.3 49.6 1.0 OAB B:YJA1357 4.4 37.6 1.0 CAH B:YJA1357 4.5 38.0 1.0 CD1 B:LEU124 4.5 31.5 1.0 O B:HOH2050 4.6 37.1 1.0 CD1 B:LEU168 4.6 18.8 1.0 CD2 B:LEU124 4.6 33.1 1.0 O B:HOH2044 4.9 40.6 1.0 CG B:LEU138 4.9 35.5 1.0 NAX B:YJA1357 5.0 36.8 1.0

F.Sessa, F.Villa. Structure of Aurora B-Incenp in Complex with Barasertib Reveals A Potential Transinhibitory Mechanism Acta Crystallogr.,Sect.F V. 70 294 2014.
ISSN: ISSN 1744-3091
PubMed: 24598913
DOI: 10.1107/S2053230X14002118