Chlorine in PDB 6k05: Crystal Structure of BRD2(BD1)with Ligand BY27 Bound

The structure of Crystal Structure of BRD2(BD1)with Ligand BY27 Bound, PDB code: 6k05 was solved by T.Lu, W.Lu, D.Chen, Y.Zhao, C.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.38 / 1.94
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.133, 55.735, 67.434, 90.00, 94.33, 90.00
R / Rfree (%)	18.5 / 21

The binding sites of Chlorine atom in the Crystal Structure of BRD2(BD1)with Ligand BY27 Bound (pdb code 6k05). 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 BRD2(BD1)with Ligand BY27 Bound, PDB code: 6k05:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of BRD2(BD1)with Ligand BY27 Bound


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 BRD2(BD1)with Ligand BY27 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:70.2 occ:1.00 CL2 A:CQF201 0.0 70.2 1.0 C26 A:CQF201 1.8 51.4 1.0 C27 A:CQF201 2.8 42.5 1.0 C25 A:CQF201 2.8 55.5 1.0 H271 A:CQF201 2.9 51.0 1.0 H251 A:CQF201 3.0 66.6 1.0 CZ2 A:TRP97 3.9 34.3 1.0 O A:HOH301 4.1 44.2 1.0 CH2 A:TRP97 4.1 36.1 1.0 C28 A:CQF201 4.2 45.5 1.0 C24 A:CQF201 4.2 46.7 1.0 SD A:MET165 4.6 30.7 1.0 C23 A:CQF201 4.8 48.1 1.0 H281 A:CQF201 5.0 54.7 1.0 H241 A:CQF201 5.0 56.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of BRD2(BD1)with Ligand BY27 Bound


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 BRD2(BD1)with Ligand BY27 Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:52.0 occ:1.00 CL2 B:CQF201 0.0 52.0 1.0 C26 B:CQF201 1.8 42.5 1.0 C25 B:CQF201 2.8 42.6 1.0 C27 B:CQF201 2.8 39.9 1.0 H251 B:CQF201 2.9 51.2 1.0 H271 B:CQF201 2.9 47.9 1.0 CZ2 B:TRP97 3.6 33.5 1.0 CH2 B:TRP97 3.8 34.4 1.0 O B:HOH361 3.9 49.7 1.0 C24 B:CQF201 4.2 43.3 1.0 C28 B:CQF201 4.2 37.7 1.0 SD B:MET165 4.6 29.9 1.0 C23 B:CQF201 4.8 40.4 1.0 CE2 B:TRP97 4.9 31.8 1.0 H241 B:CQF201 4.9 52.0 1.0 H281 B:CQF201 5.0 45.3 1.0

D.Chen, T.Lu, Z.Yan, W.Lu, F.Zhou, X.Lyu, B.Xu, H.Jiang, K.Chen, C.Luo, Y.Zhao. Discovery, Structural Insight, and Bioactivities of BY27 As A Selective Inhibitor of the Second Bromodomains of Bet Proteins. Eur.J.Med.Chem. V. 182 11633 2019.
ISSN: ISSN 0223-5234
PubMed: 31461688
DOI: 10.1016/J.EJMECH.2019.111633