Chlorine in PDB 6sis: Crystal Structure of Macrocyclic Protac 1 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb

The structure of Crystal Structure of Macrocyclic Protac 1 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb, PDB code: 6sis was solved by S.J.Hughes, A.Testa, A.Ciulli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.73 / 3.50
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	99.459, 99.459, 148.426, 90.00, 90.00, 120.00
R / Rfree (%)	22 / 24.7

The binding sites of Chlorine atom in the Crystal Structure of Macrocyclic Protac 1 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb (pdb code 6sis). 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 Macrocyclic Protac 1 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb, PDB code: 6sis:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Macrocyclic Protac 1 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 Macrocyclic Protac 1 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:94.0 occ:1.00 CL D:LFE301 0.0 94.0 1.0 C66 D:LFE301 1.8 92.2 1.0 C65 D:LFE301 2.7 91.9 1.0 C68 D:LFE301 2.8 92.0 1.0 C25 D:LFE301 4.0 91.3 1.0 CZ2 A:TRP374 4.0 91.1 1.0 C64 D:LFE301 4.0 91.7 1.0 C69 D:LFE301 4.1 91.8 1.0 CB D:ARG69 4.1 0.8 1.0 CB A:GLU438 4.2 0.3 1.0 SD A:MET442 4.3 96.5 1.0 CH2 A:TRP374 4.4 90.5 1.0 O D:ARG69 4.5 0.3 1.0 CE2 D:TYR112 4.5 99.5 1.0 CA D:ARG69 4.6 0.3 1.0 C63 D:LFE301 4.6 91.7 1.0 CG D:ARG69 4.7 0.6 1.0 OH D:TYR112 4.7 0.6 1.0 O26 D:LFE301 4.7 91.7 1.0 C27 D:LFE301 4.8 90.8 1.0 CG A:GLU438 4.9 0.5 1.0 C D:ARG69 4.9 0.1 1.0 CZ D:TYR112 4.9 99.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Macrocyclic Protac 1 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 Macrocyclic Protac 1 in Complex with the Second Bromodomain of Human BRD4 and Pvhl:Elonginc:Elonginb within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl301 b:88.4 occ:1.00 CL H:LFE301 0.0 88.4 1.0 C66 H:LFE301 1.8 87.4 1.0 C65 H:LFE301 2.7 87.1 1.0 C68 H:LFE301 2.8 87.4 1.0 C64 H:LFE301 4.0 86.9 1.0 CB H:ARG69 4.1 0.3 1.0 C69 H:LFE301 4.1 87.1 1.0 CZ2 E:TRP374 4.2 92.5 1.0 CB E:GLU438 4.2 99.4 1.0 O26 H:LFE301 4.2 89.1 1.0 C25 H:LFE301 4.4 89.4 1.0 CH2 E:TRP374 4.5 91.5 1.0 C27 H:LFE301 4.5 89.7 1.0 O H:ARG69 4.6 0.8 1.0 SD E:MET442 4.6 94.8 1.0 CA H:ARG69 4.6 0.1 1.0 C63 H:LFE301 4.6 86.7 1.0 CG H:ARG69 4.6 0.7 1.0 CE2 H:TYR112 4.6 98.4 1.0 CG E:GLU438 4.7 0.2 1.0 OH H:TYR112 4.8 97.9 1.0 NH1 H:ARG69 4.9 0.4 1.0 C H:ARG69 5.0 0.5 1.0

A.Ciulli, A.Testa, S.J.Hughes, X.Lucas, J.E.Wright. Structure-Based Design of A Macrocyclic Protac. Angew.Chem.Int.Ed.Engl. 2019.
ISSN: ESSN 1521-3773
PubMed: 31746102
DOI: 10.1002/ANIE.201914396