Fluorine in PDB 6f7b: Crystal Structure of the Human BUB1 Kinase Domain in Complex with Bay 1816032

All present enzymatic activity of Crystal Structure of the Human BUB1 Kinase Domain in Complex with Bay 1816032:
2.7.11.1;

The structure of Crystal Structure of the Human BUB1 Kinase Domain in Complex with Bay 1816032, PDB code: 6f7b was solved by S.J.Holton, G.Siemeister, A.Mengel, W.Bone, J.Schroeder, S.Zitzmann-Kolbe, H.Briem, A.Fernandez-Montalvan, S.Prechtl, U.Moenning, O.Von Ahsen, J.Johanssen, A.Cleve, V.Puetter, M.Hitchcock, F.Von Nussbaum, M.Brands, D.Mumberg, K.Ziegelbauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.79 / 2.00
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	50.497, 60.093, 124.469, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 25.4

The structure of Crystal Structure of the Human BUB1 Kinase Domain in Complex with Bay 1816032 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of the Human BUB1 Kinase Domain in Complex with Bay 1816032 (pdb code 6f7b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Human BUB1 Kinase Domain in Complex with Bay 1816032, PDB code: 6f7b:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Human BUB1 Kinase Domain in Complex with Bay 1816032


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 the Human BUB1 Kinase Domain in Complex with Bay 1816032 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:26.1 occ:1.00 F23 A:CVQ1101 0.0 26.1 1.0 C22 A:CVQ1101 1.4 26.6 1.0 C21 A:CVQ1101 2.3 28.6 1.0 C17 A:CVQ1101 2.4 24.6 1.0 C16 A:CVQ1101 2.9 26.0 1.0 C15 A:CVQ1101 3.5 27.3 1.0 CD1 A:LEU864 3.6 35.8 1.0 O A:GLU830 3.6 28.8 1.0 C20 A:CVQ1101 3.6 28.9 1.0 C18 A:CVQ1101 3.6 25.2 1.0 C A:GLU830 3.8 28.6 1.0 N9 A:CVQ1101 3.9 27.1 1.0 CA A:PHE831 4.0 28.7 1.0 N A:PHE831 4.0 29.6 1.0 C10 A:CVQ1101 4.1 26.1 1.0 C19 A:CVQ1101 4.1 26.5 1.0 CB A:GLU830 4.2 29.7 1.0 CD1 A:PHE831 4.4 41.2 1.0 CA A:GLU830 4.7 29.5 1.0 C14 A:CVQ1101 4.7 26.0 1.0 O24 A:CVQ1101 4.7 32.7 1.0 CG A:LEU864 4.7 36.0 1.0 CD1 A:LEU947 4.7 25.2 1.0 CB A:PHE831 4.8 31.9 1.0 F28 A:CVQ1101 4.8 25.5 1.0 CB A:LEU864 4.9 32.4 1.0 CA A:GLY834 4.9 24.3 1.0 CB A:PHE852 5.0 41.2 1.0 CG A:PHE852 5.0 46.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Human BUB1 Kinase Domain in Complex with Bay 1816032


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Human BUB1 Kinase Domain in Complex with Bay 1816032 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:25.5 occ:1.00 F28 A:CVQ1101 0.0 25.5 1.0 C18 A:CVQ1101 1.3 25.2 1.0 C19 A:CVQ1101 2.3 26.5 1.0 C17 A:CVQ1101 2.4 24.6 1.0 C16 A:CVQ1101 2.9 26.0 1.0 N9 A:CVQ1101 3.1 27.1 1.0 N8 A:CVQ1101 3.1 26.7 1.0 N A:ASP946 3.2 21.9 1.0 CA A:ILE945 3.4 22.2 1.0 CB A:ILE945 3.4 22.4 1.0 CG2 A:ILE945 3.5 23.8 1.0 C20 A:CVQ1101 3.6 28.9 1.0 C22 A:CVQ1101 3.6 26.6 1.0 CG A:LEU947 3.7 24.4 1.0 C A:ILE945 3.7 23.3 1.0 C10 A:CVQ1101 3.9 26.1 1.0 C7 A:CVQ1101 4.0 24.4 1.0 CE A:MET850 4.0 25.1 1.0 CD1 A:LEU947 4.1 25.2 1.0 C21 A:CVQ1101 4.1 28.6 1.0 CD2 A:LEU947 4.2 24.4 1.0 CA A:ASP946 4.2 23.7 1.0 N A:LEU947 4.4 22.4 1.0 C11 A:CVQ1101 4.5 25.4 1.0 O A:LEU944 4.5 22.2 1.0 C A:ASP946 4.6 21.8 1.0 N A:ILE945 4.7 21.4 1.0 C15 A:CVQ1101 4.7 27.3 1.0 O24 A:CVQ1101 4.8 32.7 1.0 F23 A:CVQ1101 4.8 26.1 1.0 CB A:LEU947 4.8 25.8 1.0 O A:ILE945 4.8 23.9 1.0 C6 A:CVQ1101 4.9 23.1 1.0 CG1 A:ILE945 4.9 22.4 1.0 OE2 A:GLU830 4.9 26.9 1.0 O27 A:CVQ1101 5.0 42.2 1.0

G.Siemeister, A.Mengel, A.E.Fernandez-Montalvan, W.Bone, J.Schroder, S.Zitzmann-Kolbe, H.Briem, S.Prechtl, S.J.Holton, U.Monning, O.Von Ahsen, S.Johanssen, A.Cleve, V.Putter, M.Hitchcock, F.Von Nussbaum, M.Brands, K.Ziegelbauer, D.Mumberg. Inhibition of BUB1 Kinase By Bay 1816032 Sensitizes Tumor Cells Toward Taxanes, Atr, and Parp Inhibitorsin Vitroandin Vivo. Clin.Cancer Res. V. 25 1404 2019.
ISSN: ISSN 1078-0432
PubMed: 30429199
DOI: 10.1158/1078-0432.CCR-18-0628