Chlorine in PDB 5u6v: X-Ray Crystal Structure of 1,2,3-Triazolobenzodiazepine in Complex with BRD2(D2)

The structure of X-Ray Crystal Structure of 1,2,3-Triazolobenzodiazepine in Complex with BRD2(D2), PDB code: 5u6v was solved by T.Hatfaludi, P.P.Sharp, J.-M.Garnier, C.J.Burns, P.E.Czabotar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.43 / 1.78
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	52.617, 71.743, 31.935, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 19.3

The binding sites of Chlorine atom in the X-Ray Crystal Structure of 1,2,3-Triazolobenzodiazepine in Complex with BRD2(D2) (pdb code 5u6v). 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 X-Ray Crystal Structure of 1,2,3-Triazolobenzodiazepine in Complex with BRD2(D2), PDB code: 5u6v:

Chlorine binding site 1 out of 1 in the X-Ray Crystal Structure of 1,2,3-Triazolobenzodiazepine in Complex with BRD2(D2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of 1,2,3-Triazolobenzodiazepine in Complex with BRD2(D2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:35.3 occ:1.00 CL A:7WY501 0.0 35.3 1.0 C26 A:7WY501 1.7 30.4 1.0 C27 A:7WY501 2.7 28.6 1.0 C25 A:7WY501 2.7 29.2 1.0 CB A:ASP434 3.7 17.9 1.0 C28 A:7WY501 4.0 30.6 1.0 C24 A:7WY501 4.0 27.4 1.0 SD A:MET438 4.1 16.1 1.0 OD2 A:ASP434 4.5 38.0 1.0 C23 A:7WY501 4.5 27.8 1.0 CZ2 A:TRP370 4.5 15.9 1.0 O A:HOH697 4.6 30.2 1.0 CG A:ASP434 4.6 28.4 1.0 N A:VAL435 4.7 12.9 1.0 C A:ASP434 4.8 14.3 1.0 CA A:ASP434 4.9 15.8 1.0 CH2 A:TRP370 4.9 15.7 1.0

P.P.Sharp, J.M.Garnier, T.Hatfaludi, Z.Xu, D.Segal, K.E.Jarman, H.Jousset, A.Garnham, J.T.Feutrill, A.Cuzzupe, P.Hall, S.Taylor, C.R.Walkley, D.Tyler, M.A.Dawson, P.Czabotar, A.F.Wilks, S.Glaser, D.C.S.Huang, C.J.Burns. Design, Synthesis, and Biological Activity of 1,2,3-Triazolobenzodiazepine Bet Bromodomain Inhibitors. Acs Med Chem Lett V. 8 1298 2017.
ISSN: ISSN 1948-5875
PubMed: 29259751
DOI: 10.1021/ACSMEDCHEMLETT.7B00389