Chlorine in PDB 5ueu: BRD4_BD2_A-1107604

The structure of BRD4_BD2_A-1107604, PDB code: 5ueu was solved by C.H.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.22 / 2.26
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.826, 64.544, 75.287, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 22.1

The binding sites of Chlorine atom in the BRD4_BD2_A-1107604 (pdb code 5ueu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the BRD4_BD2_A-1107604, PDB code: 5ueu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the BRD4_BD2_A-1107604


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of BRD4_BD2_A-1107604 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:33.9 occ:1.00 CL1 A:0S6501 0.0 33.9 1.0 C15 A:0S6501 1.7 31.9 1.0 C13 A:0S6501 2.7 31.1 1.0 C16 A:0S6501 2.7 30.8 1.0 H1 A:0S6501 2.8 30.9 1.0 H3 A:0S6501 2.8 30.5 1.0 CG A:GLU438 3.6 36.5 1.0 SD A:MET442 3.8 34.0 1.0 CB A:GLU438 4.0 30.9 1.0 C14 A:0S6501 4.0 33.1 1.0 C17 A:0S6501 4.0 31.4 1.0 C12 A:0S6501 4.5 33.0 1.0 CE A:MET442 4.5 30.6 1.0 CZ2 A:TRP374 4.6 32.9 1.0 H4 A:0S6501 4.8 33.3 1.0 H2 A:0S6501 4.8 31.6 1.0 N A:VAL439 4.8 26.4 1.0 C A:GLU438 4.9 31.3 1.0 CD A:GLU438 5.0 50.9 1.0

Chlorine binding site 2 out of 2 in the BRD4_BD2_A-1107604


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of BRD4_BD2_A-1107604 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:42.4 occ:1.00 CL1 B:0S6501 0.0 42.4 1.0 C15 B:0S6501 1.7 38.4 1.0 C13 B:0S6501 2.6 34.8 1.0 C16 B:0S6501 2.7 37.2 1.0 H3 B:0S6501 2.8 34.4 1.0 H1 B:0S6501 2.9 37.2 1.0 OE1 B:GLU438 3.2 86.0 1.0 CD B:GLU438 3.4 83.8 1.0 CG B:GLU438 3.6 51.6 1.0 CB B:GLU438 3.8 35.5 1.0 SD B:MET442 3.9 40.0 1.0 C14 B:0S6501 3.9 34.3 1.0 OE2 B:GLU438 4.0 79.5 1.0 C17 B:0S6501 4.0 35.4 1.0 C12 B:0S6501 4.5 35.1 1.0 CZ2 B:TRP374 4.6 31.1 1.0 N B:VAL439 4.7 30.0 1.0 CE B:MET442 4.7 36.2 1.0 H4 B:0S6501 4.8 34.4 1.0 O B:HOH686 4.8 52.5 1.0 C B:GLU438 4.8 35.7 1.0 H2 B:0S6501 4.8 35.5 1.0 CA B:GLU438 4.9 33.9 1.0

L.Wang, J.K.Pratt, T.Soltwedel, G.S.Sheppard, S.D.Fidanze, D.Liu, L.A.Hasvold, R.A.Mantei, J.H.Holms, W.J.Mcclellan, M.D.Wendt, C.Wada, R.Frey, T.M.Hansen, R.Hubbard, C.H.Park, L.Li, T.J.Magoc, D.H.Albert, X.Lin, S.E.Warder, P.Kovar, X.Huang, D.Wilcox, R.Wang, G.Rajaraman, A.M.Petros, C.W.Hutchins, S.C.Panchal, C.Sun, S.W.Elmore, Y.Shen, W.M.Kati, K.F.Mcdaniel. Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles As Potent Bromodomain and Extra-Terminal Domain (Bet) Family Bromodomain Inhibitors. J. Med. Chem. V. 60 3828 2017.
ISSN: ISSN 1520-4804
PubMed: 28368119
DOI: 10.1021/ACS.JMEDCHEM.7B00017