Fluorine in PDB 6xv7: Crystal Structure of BRD4-BD1 with Compound 2

The structure of Crystal Structure of BRD4-BD1 with Compound 2, PDB code: 6xv7 was solved by G.Bader, D.Kessler, B.Wolkerstorfer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.73 / 1.67
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.023, 47.544, 78.927, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.4

The binding sites of Fluorine atom in the Crystal Structure of BRD4-BD1 with Compound 2 (pdb code 6xv7). 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 BRD4-BD1 with Compound 2, PDB code: 6xv7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of BRD4-BD1 with Compound 2


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 BRD4-BD1 with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F204 b:15.4 occ:1.00 F20 A:O2Q204 0.0 15.4 1.0 C16 A:O2Q204 1.4 15.0 1.0 C15 A:O2Q204 2.3 14.9 1.0 C17 A:O2Q204 2.4 14.6 1.0 H30 A:O2Q204 2.6 17.5 0.0 F21 A:O2Q204 2.7 15.3 1.0 HB A:ILE146 2.8 9.8 0.0 HB2 A:ASP145 3.0 9.1 0.0 HB3 A:ASP145 3.2 9.0 0.0 H A:ILE146 3.2 9.2 0.0 HE3 A:MET149 3.3 20.9 0.0 O A:HOH424 3.4 8.9 1.0 N A:ILE146 3.4 7.6 1.0 CB A:ASP145 3.6 7.0 1.0 O A:HOH314 3.6 14.3 1.0 C14 A:O2Q204 3.6 14.5 1.0 C18 A:O2Q204 3.6 14.3 1.0 CB A:ILE146 3.7 8.4 1.0 HA A:ILE146 3.7 8.9 0.0 CA A:ILE146 3.9 7.6 1.0 C A:ASP145 4.0 7.3 1.0 C13 A:O2Q204 4.1 14.3 1.0 HD12 A:ILE146 4.2 15.2 0.0 HE1 A:MET149 4.2 20.9 0.0 CE A:MET149 4.2 17.4 1.0 CA A:ASP145 4.4 7.0 1.0 O A:HOH475 4.4 31.8 1.0 H29 A:O2Q204 4.5 17.4 0.0 H31 A:O2Q204 4.5 17.2 0.0 HG13 A:ILE146 4.5 11.7 0.0 CG1 A:ILE146 4.6 10.3 1.0 HG22 A:ILE146 4.7 10.2 0.0 CG2 A:ILE146 4.7 8.6 1.0 O A:ASP145 4.8 7.6 1.0 HH2 A:TRP81 4.8 12.9 0.0 CG A:ASP145 4.8 9.0 1.0 HG21 A:ILE146 4.8 10.0 0.0 H A:ASP145 4.9 9.7 0.0 HG3 A:MET149 4.9 12.3 0.0 OD2 A:ASP145 4.9 9.9 1.0 CD1 A:ILE146 4.9 13.2 1.0 N A:ASP145 5.0 7.3 1.0 HE2 A:MET149 5.0 21.0 0.0

Fluorine binding site 2 out of 2 in the Crystal Structure of BRD4-BD1 with Compound 2


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 BRD4-BD1 with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F204 b:15.3 occ:1.00 F21 A:O2Q204 0.0 15.3 1.0 C15 A:O2Q204 1.4 14.9 1.0 C16 A:O2Q204 2.3 15.0 1.0 C14 A:O2Q204 2.4 14.5 1.0 HE1 A:MET149 2.6 20.9 0.0 H29 A:O2Q204 2.6 17.4 0.0 F20 A:O2Q204 2.7 15.4 1.0 HE3 A:MET149 2.8 20.9 0.0 HG3 A:PRO82 2.9 11.7 0.0 CE A:MET149 3.0 17.4 1.0 HG2 A:PRO82 3.1 11.5 0.0 HH2 A:TRP81 3.1 12.9 0.0 CH2 A:TRP81 3.3 10.6 1.0 HZ2 A:TRP81 3.4 13.0 0.0 CG A:PRO82 3.4 10.1 1.0 HD12 A:ILE146 3.5 15.2 0.0 CZ2 A:TRP81 3.5 10.7 1.0 SD A:MET149 3.5 17.1 1.0 HB A:ILE146 3.5 9.8 0.0 HG13 A:ILE146 3.6 11.7 0.0 C17 A:O2Q204 3.6 14.6 1.0 C13 A:O2Q204 3.6 14.3 1.0 HA A:ILE146 3.8 8.9 0.0 HB3 A:PRO82 3.8 9.7 0.0 HE2 A:MET149 4.1 21.0 0.0 C18 A:O2Q204 4.1 14.3 1.0 CZ3 A:TRP81 4.1 10.7 1.0 CG1 A:ILE146 4.2 10.3 1.0 CB A:PRO82 4.2 8.8 1.0 CB A:ILE146 4.2 8.4 1.0 CD1 A:ILE146 4.3 13.2 1.0 CE2 A:TRP81 4.4 9.8 1.0 H30 A:O2Q204 4.5 17.5 0.0 CA A:ILE146 4.5 7.6 1.0 HG3 A:MET149 4.5 12.3 0.0 HZ3 A:TRP81 4.5 12.7 0.0 HD11 A:ILE146 4.6 14.9 0.0 HB2 A:PRO82 4.7 9.6 0.0 CG A:MET149 4.7 10.4 1.0 CD A:PRO82 4.8 8.4 1.0 H33 A:O2Q204 4.8 16.2 0.0 HB3 A:ASP145 4.8 9.0 0.0 N A:ILE146 4.8 7.6 1.0 HD3 A:PRO82 4.9 9.6 0.0 C12 A:O2Q204 4.9 13.8 1.0 CE3 A:TRP81 5.0 9.6 1.0

G.Platzer, M.Mayer, A.Beier, S.Bruschweiler, J.E.Fuchs, H.Engelhardt, L.Geist, G.Bader, J.Schorghuber, R.Lichtenecker, B.Wolkerstorfer, D.Kessler, D.B.Mcconnell, R.Konrat. Pi By uc(Nmr): Probing Ch-Pi Interactions in Protein-Ligand Complexes By uc(Nmr) Spectroscopy. Angew.Chem.Int.Ed.Engl. 2020.
ISSN: ESSN 1521-3773
PubMed: 32421895
DOI: 10.1002/ANIE.202003732