Fluorine in PDB 7znt: Crystal Structure of AT7 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb

The structure of Crystal Structure of AT7 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb, PDB code: 7znt was solved by S.J.Hughes, R.Casement, A.Ciulli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.94 / 3.00
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	82.64, 82.64, 169.6, 90, 90, 120
R / Rfree (%)	21.3 / 25.5

The structure of Crystal Structure of AT7 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of AT7 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb (pdb code 7znt). 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 AT7 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb, PDB code: 7znt:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of AT7 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb


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 AT7 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:71.7 occ:1.00 FBG C:IZR301 0.0 71.7 1.0 CBF C:IZR301 1.2 70.0 1.0 CBI C:IZR301 2.3 70.7 1.0 CBE C:IZR301 2.3 67.7 1.0 CBH C:IZR301 2.3 72.3 1.0 N C:IZR301 2.5 65.6 1.0 OBJ C:IZR301 3.4 68.7 1.0 CLAK C:IZR301 3.6 71.6 1.0 CAL C:IZR301 3.9 63.2 1.0 CA C:IZR301 4.0 63.8 1.0 SAY C:IZR301 4.1 66.9 1.0 OH C:TYR112 4.2 59.6 1.0 OE1 H:GLU438 4.2 82.9 1.0 CAJ C:IZR301 4.2 65.0 1.0 O C:IZR301 4.5 61.4 1.0 CZ C:TYR112 4.5 59.1 1.0 CB C:IZR301 4.5 64.8 1.0 CG1 C:IZR301 4.7 67.5 1.0 C C:IZR301 4.7 60.7 1.0 O H:HOH501 4.7 37.9 1.0 CE1 C:TYR112 4.8 58.2 1.0 CAX C:IZR301 5.0 64.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of AT7 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb


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 AT7 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb within 5.0Å range: probe atom residue distance (Å) B Occ F:F301 b:65.1 occ:1.00 FBG F:IZR301 0.0 65.1 1.0 CBF F:IZR301 1.3 64.9 1.0 CBI F:IZR301 2.3 64.8 1.0 CBH F:IZR301 2.3 67.4 1.0 CBE F:IZR301 2.4 63.9 1.0 N F:IZR301 2.6 62.6 1.0 CLAK F:IZR301 3.4 65.5 1.0 OBJ F:IZR301 3.5 64.8 1.0 CAL F:IZR301 3.6 58.9 1.0 OH F:TYR112 3.8 57.1 1.0 CAJ F:IZR301 3.9 60.1 1.0 CA F:IZR301 4.1 62.3 1.0 CZ F:TYR112 4.2 57.4 1.0 SAY F:IZR301 4.4 65.9 1.0 O F:IZR301 4.4 59.5 1.0 O G:HOH502 4.6 41.6 1.0 CE1 F:TYR112 4.6 56.5 1.0 OE2 G:GLU438 4.7 78.7 1.0 CB F:IZR301 4.7 64.1 1.0 C F:IZR301 4.7 59.6 1.0 CE2 F:TYR112 4.7 58.7 1.0 CAM F:IZR301 4.8 57.4 1.0 CG1 F:IZR301 4.9 66.5 1.0 CD G:GLU438 4.9 75.9 1.0 OE1 G:GLU438 5.0 77.8 1.0

A.Hanzl, R.Casement, H.Imrichova, S.J.Hughes, E.Barone, A.Testa, S.Bauer, J.Wright, M.Brand, A.Ciulli, G.E.Winter. Functional E3 Ligase Hotspots and Resistance Mechanisms to Small-Molecule Degraders. Nat.Chem.Biol. 2022.
ISSN: ESSN 1552-4469
PubMed: 36329119
DOI: 10.1038/S41589-022-01177-2