Chlorine in PDB 3s91: Crystal Structure of the First Bromodomain of Human BRD3 in Complex with the Inhibitor JQ1

The structure of Crystal Structure of the First Bromodomain of Human BRD3 in Complex with the Inhibitor JQ1, PDB code: 3s91 was solved by P.Filippakopoulos, S.Picaud, J.Qi, T.Keates, I.Felletar, O.Fedorov, J.Muniz, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, J.Weigelt, C.Bountra, J.E.Bradner, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.74 / 2.06
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	86.560, 86.560, 76.891, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 23.3

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD3 in Complex with the Inhibitor JQ1 (pdb code 3s91). 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 Crystal Structure of the First Bromodomain of Human BRD3 in Complex with the Inhibitor JQ1, PDB code: 3s91:

Chlorine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD3 in Complex with the Inhibitor JQ1


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 the First Bromodomain of Human BRD3 in Complex with the Inhibitor JQ1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:42.5 occ:1.00 CLAH A:JQ11 0.0 42.5 1.0 CAU A:JQ11 1.7 38.5 1.0 CAI A:JQ11 2.7 28.4 1.0 CAJ A:JQ11 2.8 29.4 1.0 SD A:MET125 3.5 31.6 1.0 CB A:ASP121 3.8 48.5 1.0 CAK A:JQ11 4.0 33.7 1.0 CAL A:JQ11 4.1 31.1 1.0 CE A:MET125 4.3 30.8 1.0 CZ2 A:TRP57 4.3 27.2 1.0 OD2 A:ASP121 4.4 64.9 1.0 O A:HOH19 4.6 45.8 1.0 CAW A:JQ11 4.6 24.9 1.0 CH2 A:TRP57 4.6 29.5 1.0 CG A:ASP121 4.6 57.5 1.0 N A:ILE122 4.7 31.6 1.0 C A:ASP121 4.8 40.4 1.0 O A:HOH8 4.9 29.6 1.0

P.Filippakopoulos, S.Picaud, J.Qi, T.Keates, I.Felletar, O.Fedorov, J.Muniz, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, J.Weigelt, C.Bountra, J.E.Bradner, S.Knapp. Crystal Structure of the First Bromodomain of Human BRD3 in Complex with the Inhibitor JQ1 To Be Published.