Chlorine in PDB 4qzs: Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1

The structure of Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1, PDB code: 4qzs was solved by S.W.Ember, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.65 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.767, 44.898, 78.597, 90.00, 90.00, 90.00
R / Rfree (%)	14 / 18.5

The structure of Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 also contains other interesting chemical elements:

Fluorine

(F)

11 atoms

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 (pdb code 4qzs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1, PDB code: 4qzs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:8.8 occ:1.00 CLAH A:JQ1201 0.0 8.8 1.0 CAU A:JQ1201 1.7 7.3 1.0 CAI A:JQ1201 2.7 7.1 1.0 CAJ A:JQ1201 2.7 7.6 1.0 HB3 A:ASP145 3.0 10.7 1.0 SD A:MET149 3.7 7.7 1.0 HB2 A:ASP145 3.7 10.7 1.0 CB A:ASP145 3.7 8.9 1.0 HZ2 A:TRP81 3.9 10.3 1.0 OD2 A:ASP145 3.9 11.5 1.0 CAK A:JQ1201 4.0 7.3 1.0 CAL A:JQ1201 4.0 7.7 1.0 CG A:ASP145 4.2 10.1 1.0 HE1 A:MET149 4.2 9.2 1.0 CE A:MET149 4.5 7.7 1.0 CAW A:JQ1201 4.6 6.8 1.0 CZ2 A:TRP81 4.6 8.6 1.0 HH2 A:TRP81 4.6 10.9 1.0 HE3 A:MET149 4.7 9.2 1.0 CH2 A:TRP81 5.0 9.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the First Bromodomain of Human 3-Fluoro Tyrosine- Labeled BRD4 in Complex with JQ1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:31.1 occ:1.00 H A:ASN52 1.9 11.4 0.5 H A:ASN52 2.0 11.3 0.5 HZ3 A:LYS57 2.5 14.9 1.0 HE2 A:LYS57 2.6 17.8 1.0 HA A:SER51 2.6 14.2 0.5 HA A:SER51 2.7 14.6 0.5 HZ1 A:LYS57 2.7 14.9 1.0 O A:HOH400 2.7 22.0 1.0 N A:ASN52 2.8 9.5 0.5 N A:ASN52 2.8 9.4 0.5 NZ A:LYS57 2.9 12.4 1.0 CE A:LYS57 3.2 14.8 1.0 HB2 A:SER51 3.3 16.6 0.5 O A:ASN52 3.3 9.1 0.5 CA A:SER51 3.3 11.9 0.5 O A:ASN52 3.4 8.7 0.5 CA A:SER51 3.4 12.2 0.5 C A:ASN52 3.5 9.0 0.5 C A:SER51 3.5 10.6 0.5 C A:ASN52 3.5 8.6 0.5 C A:SER51 3.6 10.9 0.5 HB3 A:SER51 3.6 17.1 0.5 CB A:SER51 3.7 13.8 0.5 CA A:ASN52 3.7 10.2 0.5 HZ2 A:LYS57 3.7 14.9 1.0 CA A:ASN52 3.8 9.3 0.5 HE3 A:LYS57 3.9 17.8 1.0 HB3 A:SER51 3.9 16.6 0.5 CB A:SER51 4.0 14.3 0.5 HD2 A:LYS57 4.0 19.3 1.0 HG A:SER51 4.0 19.5 0.5 CD A:LYS57 4.1 16.1 1.0 CD1 A:YOF118 4.2 9.5 1.0 N A:PRO53 4.2 7.7 1.0 HA A:PRO53 4.2 9.3 1.0 HB3 A:ASN52 4.2 14.0 0.5 HD3 A:LYS57 4.3 19.3 1.0 HA A:ASN52 4.4 11.2 0.5 HA A:ASN52 4.4 12.2 0.5 F A:YOF118 4.5 16.6 1.0 OG A:SER51 4.5 16.3 0.5 HD3 A:PRO53 4.5 9.1 1.0 CB A:ASN52 4.6 11.6 0.5 O A:THR50 4.6 11.3 1.0 N A:SER51 4.6 11.8 0.5 HB3 A:ASN52 4.6 11.7 0.5 N A:SER51 4.6 12.0 0.5 O A:SER51 4.7 10.6 0.5 CA A:PRO53 4.7 7.7 1.0 O A:SER51 4.8 11.1 0.5 CB A:ASN52 4.8 9.8 0.5 HB3 A:LYS55 4.8 14.1 1.0 CE1 A:YOF118 4.8 11.8 1.0 HB3 A:ASN116 4.8 21.3 1.0 HB2 A:SER51 4.9 17.1 0.5 CD A:PRO53 4.9 7.6 1.0

N.K.Mishra, A.K.Urick, S.Ember, E.Schonbrunn, W.C.Pomerantz. Fluorinated Aromatic Amino Acids Are Sensitive 19F uc(Nmr) Probes For Bromodomain-Ligand Interactions. Acs Chem.Biol. 2014.
ISSN: ESSN 1554-8937
PubMed: 25290579
DOI: 10.1021/CB5007344