Chlorine in PDB 6duv: Crystal Structure of the Second Bromodomain of Human BRD4 in Complex with MS417 Inhibitor

The structure of Crystal Structure of the Second Bromodomain of Human BRD4 in Complex with MS417 Inhibitor, PDB code: 6duv was solved by N.Babault, M.M.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.20 / 1.80
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	74.580, 74.580, 111.470, 90.00, 90.00, 120.00
R / Rfree (%)	16 / 18.8

The binding sites of Chlorine atom in the Crystal Structure of the Second Bromodomain of Human BRD4 in Complex with MS417 Inhibitor (pdb code 6duv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Second Bromodomain of Human BRD4 in Complex with MS417 Inhibitor, PDB code: 6duv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Second Bromodomain of Human BRD4 in Complex with MS417 Inhibitor


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 Second Bromodomain of Human BRD4 in Complex with MS417 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:23.4 occ:1.00 CL1 A:0S6501 0.0 23.4 1.0 C15 A:0S6501 1.8 20.7 1.0 C16 A:0S6501 2.7 18.9 1.0 C13 A:0S6501 2.7 13.4 1.0 CD A:GLU438 3.4 35.7 1.0 OE2 A:GLU438 3.5 42.5 1.0 OE1 A:GLU438 3.7 39.9 1.0 O A:HOH671 3.7 36.5 1.0 CG A:GLU438 3.9 23.7 1.0 C17 A:0S6501 4.0 17.1 1.0 C14 A:0S6501 4.0 14.9 1.0 SD A:MET442 4.3 23.2 1.0 CB A:GLU438 4.3 21.1 1.0 CZ2 A:TRP374 4.5 20.3 1.0 C12 A:0S6501 4.5 14.6 1.0 CL1 A:0S6502 4.7 19.3 1.0 CH2 A:TRP374 5.0 18.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Second Bromodomain of Human BRD4 in Complex with MS417 Inhibitor


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 the Second Bromodomain of Human BRD4 in Complex with MS417 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:19.3 occ:1.00 CL1 A:0S6502 0.0 19.3 1.0 C15 A:0S6502 1.8 17.1 1.0 C16 A:0S6502 2.7 19.6 1.0 C13 A:0S6502 2.8 14.6 1.0 O A:HOH671 3.2 36.5 1.0 O A:HOH691 3.8 47.2 1.0 C16 A:0S6501 3.9 18.9 1.0 C17 A:0S6502 4.0 19.4 1.0 C14 A:0S6502 4.0 18.0 1.0 C12 A:0S6502 4.5 20.6 1.0 C17 A:0S6501 4.7 17.1 1.0 CL1 A:0S6501 4.7 23.4 1.0 OE1 A:GLU438 4.8 39.9 1.0 C15 A:0S6501 4.8 20.7 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Second Bromodomain of Human BRD4 in Complex with MS417 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Second Bromodomain of Human BRD4 in Complex with MS417 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:22.0 occ:1.00 CL1 B:0S6501 0.0 22.0 1.0 C15 B:0S6501 1.8 17.5 1.0 C16 B:0S6501 2.7 19.8 1.0 C13 B:0S6501 2.8 18.0 1.0 CE B:MET442 3.7 23.2 1.0 CB B:GLU438 3.8 20.8 1.0 C17 B:0S6501 4.0 18.0 1.0 C14 B:0S6501 4.0 18.1 1.0 O B:HOH617 4.1 35.7 1.0 CZ2 B:TRP374 4.4 18.4 1.0 CG B:GLU438 4.5 24.4 1.0 C12 B:0S6501 4.5 15.4 1.0 SD B:MET442 4.7 19.8 1.0 CH2 B:TRP374 4.7 18.6 1.0 C B:GLU438 5.0 16.9 1.0

N.Babault, Q.Zhang, G.Zhang, M.M.Zhou, L.Zeng. Role of Bound Water Molecules in Differential Recognition of Di-Acetylated Histone Peptides By the BRD4 Bromodomains To Be Published.