Fluorine in PDB 5e74: Crystal Structure of BAZ2B Bromodomain in Complex with Acetylindole Compound UZH50

The structure of Crystal Structure of BAZ2B Bromodomain in Complex with Acetylindole Compound UZH50, PDB code: 5e74 was solved by G.Lolli, D.Spiliotopoulos, A.Dolbois, C.Nevado, A.Caflisch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.29 / 1.78
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	80.649, 96.580, 57.914, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 21.1

The binding sites of Fluorine atom in the Crystal Structure of BAZ2B Bromodomain in Complex with Acetylindole Compound UZH50 (pdb code 5e74). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of BAZ2B Bromodomain in Complex with Acetylindole Compound UZH50, PDB code: 5e74:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of BAZ2B Bromodomain in Complex with Acetylindole Compound UZH50


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 BAZ2B Bromodomain in Complex with Acetylindole Compound UZH50 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:94.7 occ:0.86 F17 A:5KH2001 0.0 94.7 0.9 C16 A:5KH2001 1.3 92.0 0.9 F19 A:5KH2001 2.2 95.6 0.9 F18 A:5KH2001 2.2 93.1 0.9 C12 A:5KH2001 2.3 82.1 0.9 C13 A:5KH2001 2.8 76.0 0.9 C11 A:5KH2001 3.6 75.5 0.9 C14 A:5KH2001 4.1 71.3 0.9 C10 A:5KH2001 4.7 68.5 0.9 C15 A:5KH2001 4.9 67.2 0.9

Fluorine binding site 2 out of 3 in the Crystal Structure of BAZ2B Bromodomain in Complex with Acetylindole Compound UZH50


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 BAZ2B Bromodomain in Complex with Acetylindole Compound UZH50 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:93.1 occ:0.86 F18 A:5KH2001 0.0 93.1 0.9 C16 A:5KH2001 1.3 92.0 0.9 F19 A:5KH2001 2.2 95.6 0.9 F17 A:5KH2001 2.2 94.7 0.9 C12 A:5KH2001 2.3 82.1 0.9 C11 A:5KH2001 3.1 75.5 0.9 C13 A:5KH2001 3.3 76.0 0.9 C10 A:5KH2001 4.3 68.5 0.9 C14 A:5KH2001 4.5 71.3 0.9 C15 A:5KH2001 4.9 67.2 0.9

Fluorine binding site 3 out of 3 in the Crystal Structure of BAZ2B Bromodomain in Complex with Acetylindole Compound UZH50


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of BAZ2B Bromodomain in Complex with Acetylindole Compound UZH50 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:95.6 occ:0.86 F19 A:5KH2001 0.0 95.6 0.9 C16 A:5KH2001 1.3 92.0 0.9 F17 A:5KH2001 2.2 94.7 0.9 F18 A:5KH2001 2.2 93.1 0.9 C12 A:5KH2001 2.3 82.1 0.9 C11 A:5KH2001 2.7 75.5 0.9 C25 A:5KH2001 3.5 50.2 0.9 C13 A:5KH2001 3.5 76.0 0.9 O27 A:5KH2001 3.6 60.0 0.9 C26 A:5KH2001 3.7 50.3 0.9 C24 A:5KH2001 3.8 49.5 0.9 C10 A:5KH2001 4.0 68.5 0.9 C20 A:5KH2001 4.3 53.1 0.9 C23 A:5KH2001 4.4 54.3 0.9 C21 A:5KH2001 4.6 52.4 0.9 C14 A:5KH2001 4.6 71.3 0.9 C15 A:5KH2001 4.8 67.2 0.9 C08 A:5KH2001 4.9 61.4 0.9

A.Unzue, H.Zhao, G.Lolli, J.Dong, J.Zhu, M.Zechner, A.Dolbois, A.Caflisch, C.Nevado. The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains. J. Med. Chem. V. 59 3087 2016.
ISSN: ISSN 1520-4804
PubMed: 26982797
DOI: 10.1021/ACS.JMEDCHEM.5B01757