Chlorine in PDB 8beb: Ternary Complex Between Vcb, BRD4-BD1 and Protac 49

The structure of Ternary Complex Between Vcb, BRD4-BD1 and Protac 49, PDB code: 8beb was solved by F.J.Sorrell, J.E.Mueller, M.Lehmann, A.Wegener, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.70 / 3.18
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	79.754, 79.754, 184.93, 90, 90, 120
R / Rfree (%)	21.8 / 27.4

The binding sites of Chlorine atom in the Ternary Complex Between Vcb, BRD4-BD1 and Protac 49 (pdb code 8beb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Ternary Complex Between Vcb, BRD4-BD1 and Protac 49, PDB code: 8beb:

Chlorine binding site 1 out of 1 in the Ternary Complex Between Vcb, BRD4-BD1 and Protac 49


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ternary Complex Between Vcb, BRD4-BD1 and Protac 49 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:79.5 occ:1.00 CL1 C:QIK301 0.0 79.5 1.0 C44 C:QIK301 1.7 76.1 1.0 C43 C:QIK301 2.7 76.0 1.0 C45 C:QIK301 2.7 73.3 1.0 CE2 C:TYR98 3.1 65.8 1.0 CB D:ASP145 3.3 87.1 1.0 CD2 C:TYR98 3.5 62.9 1.0 CZ C:TYR98 3.6 66.8 1.0 SD D:MET149 3.9 61.6 1.0 C42 C:QIK301 4.0 74.1 1.0 C46 C:QIK301 4.0 72.0 1.0 OH C:TYR98 4.1 68.1 1.0 CG D:ASP145 4.1 91.2 1.0 CG C:TYR98 4.2 62.3 1.0 OD2 D:ASP145 4.3 95.9 1.0 CE1 C:TYR98 4.3 65.4 1.0 CD C:PRO99 4.3 68.5 1.0 O2 C:QIK301 4.3 89.5 1.0 C D:ASP145 4.4 77.7 1.0 N D:ILE146 4.4 74.6 1.0 CA D:ASP145 4.4 82.5 1.0 CD1 C:TYR98 4.5 63.5 1.0 C41 C:QIK301 4.5 72.0 1.0 CZ2 D:TRP81 4.7 68.9 1.0 O D:ASP145 4.8 70.8 1.0 CH2 D:TRP81 4.8 67.6 1.0 CE D:MET149 4.9 61.1 1.0 CG C:PRO99 4.9 70.4 1.0 CA D:ILE146 4.9 71.5 1.0

J.Krieger, F.J.Sorell, A.A.Wegener, B.Leuthner, F.Machrouhi-Porcher, M.Hecht, E.M.Leibrock, J.E.Mueller, J.Eisert, I.V.Hartung, S.Schlesiger. Systematic Potency & Property Assessment of Vhl Ligands and Implications on Protac Design. Chemmedchem 2023.
ISSN: ESSN 1860-7187
PubMed: 36749883
DOI: 10.1002/CMDC.202200615