Chlorine 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:

Fluorine

(F)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301 b:71.6 occ:1.00 CLAK C:IZR301 0.0 71.6 1.0 CAJ C:IZR301 1.8 65.0 1.0 CAI C:IZR301 2.7 63.8 1.0 CAL C:IZR301 2.8 63.2 1.0 OE1 H:GLU438 3.5 82.9 1.0 FBG C:IZR301 3.6 71.7 1.0 CG H:GLU438 3.7 76.1 1.0 CBI C:IZR301 3.7 70.7 1.0 CD H:GLU438 3.8 81.1 1.0 SD H:MET442 3.9 55.6 1.0 CAH C:IZR301 4.0 61.8 1.0 CAM C:IZR301 4.1 61.2 1.0 CB H:GLU438 4.1 73.9 1.0 CBF C:IZR301 4.2 70.0 1.0 CZ2 H:TRP374 4.3 57.8 1.0 CAG C:IZR301 4.6 60.1 1.0 CBH C:IZR301 4.6 72.3 1.0 OE2 H:GLU438 4.7 85.5 1.0 CH2 H:TRP374 4.7 56.8 1.0 OH C:TYR112 4.7 59.6 1.0 CE H:MET442 4.8 55.6 1.0 N H:VAL439 4.9 61.5 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl301 b:65.5 occ:1.00 CLAK F:IZR301 0.0 65.5 1.0 CAJ F:IZR301 1.7 60.1 1.0 CAI F:IZR301 2.7 59.3 1.0 CAL F:IZR301 2.7 58.9 1.0 FBG F:IZR301 3.4 65.1 1.0 CB G:GLU438 3.9 67.2 1.0 CBI F:IZR301 3.9 64.8 1.0 CAH F:IZR301 3.9 57.9 1.0 SD G:MET442 4.0 56.8 1.0 CAM F:IZR301 4.0 57.4 1.0 OE2 G:GLU438 4.1 78.7 1.0 CG G:GLU438 4.1 71.6 1.0 CBF F:IZR301 4.1 64.9 1.0 CD G:GLU438 4.2 75.9 1.0 CBH F:IZR301 4.3 67.4 1.0 CZ2 G:TRP374 4.4 52.6 1.0 CAG F:IZR301 4.5 56.6 1.0 OH F:TYR112 4.6 57.1 1.0 CH2 G:TRP374 4.7 51.2 1.0 CE G:MET442 4.8 57.5 1.0 N G:VAL439 4.8 55.4 1.0 C G:GLU438 5.0 59.5 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