Chlorine in PDB 5ula: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Cyclic Vinylogous Amide Inhibitor MS402

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Cyclic Vinylogous Amide Inhibitor MS402, PDB code: 5ula was solved by A.N.Plotnikov, J.Joshua, M.-M.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.80 / 1.50
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	47.660, 47.660, 124.210, 90.00, 90.00, 120.00
R / Rfree (%)	13.4 / 17.8

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Cyclic Vinylogous Amide Inhibitor MS402 (pdb code 5ula). 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 the First Bromodomain of Human BRD4 in Complex with Cyclic Vinylogous Amide Inhibitor MS402, PDB code: 5ula:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Cyclic Vinylogous Amide Inhibitor MS402


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 BRD4 in Complex with Cyclic Vinylogous Amide Inhibitor MS402 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:19.3 occ:1.00 CL A:5MJ201 0.0 19.3 1.0 C14 A:5MJ201 1.8 16.6 1.0 C15 A:5MJ201 2.7 16.3 1.0 C12 A:5MJ201 2.7 17.9 1.0 N18 A:5MJ201 3.0 15.7 1.0 O A:HOH331 3.2 19.6 0.8 O A:PRO82 3.3 15.2 1.0 O A:GLN85 3.4 15.9 1.0 O A:HOH338 3.6 13.5 0.8 CA A:VAL87 3.7 16.6 1.0 O A:PRO86 3.9 18.4 1.0 N A:VAL87 4.0 13.8 1.0 C13 A:5MJ201 4.0 19.8 1.0 C10 A:5MJ201 4.0 17.5 1.0 C22 A:5MJ201 4.0 16.6 1.0 C A:PRO86 4.0 16.5 1.0 CG2 A:VAL87 4.1 16.9 1.0 C A:GLN85 4.2 16.2 1.0 C A:PRO82 4.2 15.0 1.0 O A:HOH307 4.3 25.1 1.0 CB A:VAL87 4.4 18.0 1.0 C11 A:5MJ201 4.5 16.8 1.0 CD1 A:LEU92 4.6 20.4 1.0 N A:ASP88 4.6 20.1 1.0 CB A:GLN85 4.7 17.9 1.0 C A:VAL87 4.7 17.7 1.0 CA A:PRO82 4.7 15.8 1.0 C20 A:5MJ201 4.8 15.4 1.0 C23 A:5MJ201 4.9 18.7 1.0 CA A:GLN85 4.9 15.7 1.0 N A:GLN85 4.9 14.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Cyclic Vinylogous Amide Inhibitor MS402


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 First Bromodomain of Human BRD4 in Complex with Cyclic Vinylogous Amide Inhibitor MS402 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:19.1 occ:1.00 CL B:5MJ201 0.0 19.1 1.0 C14 B:5MJ201 1.8 15.9 1.0 C12 B:5MJ201 2.7 16.6 1.0 C15 B:5MJ201 2.8 16.6 1.0 N18 B:5MJ201 3.0 16.8 1.0 O B:HOH338 3.2 17.9 0.7 O B:PRO82 3.3 14.7 1.0 O B:GLN85 3.4 15.8 1.0 O B:HOH352 3.6 13.0 0.8 CA B:VAL87 3.7 15.7 1.0 O B:PRO86 3.8 17.7 1.0 N B:VAL87 4.0 14.1 1.0 C10 B:5MJ201 4.0 17.2 1.0 C B:PRO86 4.0 15.8 1.0 C13 B:5MJ201 4.0 20.1 1.0 C22 B:5MJ201 4.0 15.6 1.0 CG2 B:VAL87 4.1 16.6 1.0 C B:GLN85 4.2 16.8 1.0 C B:PRO82 4.2 14.2 1.0 O B:HOH316 4.3 24.7 1.0 CB B:VAL87 4.4 18.0 1.0 C11 B:5MJ201 4.5 17.6 1.0 CD1 B:LEU92 4.7 22.4 1.0 N B:ASP88 4.7 19.7 1.0 CB B:GLN85 4.7 18.4 1.0 CA B:PRO82 4.7 14.2 1.0 C B:VAL87 4.8 19.2 1.0 C20 B:5MJ201 4.8 15.8 1.0 CA B:GLN85 4.9 16.6 1.0 C23 B:5MJ201 4.9 18.1 1.0 N B:GLN85 4.9 14.3 1.0

K.Cheung, G.Lu, R.Sharma, A.Vincek, R.Zhang, A.N.Plotnikov, F.Zhang, Q.Zhang, Y.Ju, Y.Hu, L.Zhao, X.Han, J.Meslamani, F.Xu, A.Jaganathan, T.Shen, H.Zhu, E.Rusinova, L.Zeng, J.Zhou, J.Yang, L.Peng, M.Ohlmeyer, M.J.Walsh, D.Y.Zhang, H.Xiong, M.M.Zhou. Bet N-Terminal Bromodomain Inhibition Selectively Blocks TH17 Cell Differentiation and Ameliorates Colitis in Mice. Proc. Natl. Acad. Sci. V. 114 2952 2017U.S.A..
ISSN: ESSN 1091-6490
PubMed: 28265070
DOI: 10.1073/PNAS.1615601114