Bromine in PDB 7mlq: X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(4-{5-[6- (2,5-Dibromophenoxy)Pyridin-2-Yl]-4-Methyl-1H-1,2,3-Triazol-1- Yl}Piperidin-1-Yl)-N,N-Dimethylethan-1-Amine (Compound 26)

The structure of X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(4-{5-[6- (2,5-Dibromophenoxy)Pyridin-2-Yl]-4-Methyl-1H-1,2,3-Triazol-1- Yl}Piperidin-1-Yl)-N,N-Dimethylethan-1-Amine (Compound 26), PDB code: 7mlq was solved by H.Cui, J.A.Johnson, N.R.Vail, K.Shi, H.Aihara, W.C.K.Pomerantz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.78 / 1.32
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.123, 44.019, 79.56, 90, 90, 90
R / Rfree (%)	14 / 16.2

The structure of X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(4-{5-[6- (2,5-Dibromophenoxy)Pyridin-2-Yl]-4-Methyl-1H-1,2,3-Triazol-1- Yl}Piperidin-1-Yl)-N,N-Dimethylethan-1-Amine (Compound 26) also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Bromine atom in the X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(4-{5-[6- (2,5-Dibromophenoxy)Pyridin-2-Yl]-4-Methyl-1H-1,2,3-Triazol-1- Yl}Piperidin-1-Yl)-N,N-Dimethylethan-1-Amine (Compound 26) (pdb code 7mlq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(4-{5-[6- (2,5-Dibromophenoxy)Pyridin-2-Yl]-4-Methyl-1H-1,2,3-Triazol-1- Yl}Piperidin-1-Yl)-N,N-Dimethylethan-1-Amine (Compound 26), PDB code: 7mlq:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(4-{5-[6- (2,5-Dibromophenoxy)Pyridin-2-Yl]-4-Methyl-1H-1,2,3-Triazol-1- Yl}Piperidin-1-Yl)-N,N-Dimethylethan-1-Amine (Compound 26)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(4-{5-[6- (2,5-Dibromophenoxy)Pyridin-2-Yl]-4-Methyl-1H-1,2,3-Triazol-1- Yl}Piperidin-1-Yl)-N,N-Dimethylethan-1-Amine (Compound 26) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:19.5 occ:0.84 BR27 A:ZHV202 0.0 19.5 0.8 C26 A:ZHV202 1.9 18.9 1.0 C25 A:ZHV202 2.8 18.6 1.0 C28 A:ZHV202 2.8 20.0 1.0 H251 A:ZHV202 2.9 22.3 1.0 H281 A:ZHV202 2.9 24.0 1.0 SD A:MET149 3.2 21.4 1.0 HD13 A:ILE146 3.2 17.9 1.0 HB3 A:ASP145 3.3 22.2 1.0 HA A:ILE146 3.4 17.2 1.0 HB A:ILE146 3.4 16.8 1.0 HD12 A:ILE146 3.6 17.9 1.0 HB2 A:ASP145 3.7 22.2 1.0 N A:ILE146 3.8 15.0 1.0 CD1 A:ILE146 3.9 14.9 1.0 CA A:ILE146 3.9 14.3 1.0 H A:ILE146 3.9 18.0 1.0 CB A:ASP145 3.9 18.5 1.0 HE1 A:MET149 3.9 19.5 1.0 HZ2 A:TRP81 4.0 24.1 1.0 CB A:ILE146 4.1 14.0 1.0 C24 A:ZHV202 4.1 17.3 1.0 C29 A:ZHV202 4.1 19.8 1.0 C A:ASP145 4.1 16.2 1.0 HH2 A:TRP81 4.2 24.4 1.0 CE A:MET149 4.2 16.2 1.0 HG2 A:PRO82 4.3 15.8 1.0 H151 A:ZHV202 4.3 17.6 1.0 O A:HOH407 4.3 16.7 1.0 HG3 A:PRO82 4.3 15.8 1.0 O A:HOH350 4.5 28.4 1.0 CZ2 A:TRP81 4.5 20.1 1.0 O A:ASP145 4.5 16.3 1.0 CH2 A:TRP81 4.5 20.4 1.0 C30 A:ZHV202 4.6 18.4 1.0 CG1 A:ILE146 4.6 15.1 1.0 HD11 A:ILE146 4.7 17.9 1.0 CA A:ASP145 4.7 16.8 1.0 CG A:MET149 4.7 16.9 1.0 HE2 A:MET149 4.8 19.5 1.0 CG A:PRO82 4.8 13.2 1.0 HG3 A:MET149 4.8 20.2 1.0 HE3 A:MET149 4.9 19.5 1.0 H291 A:ZHV202 5.0 23.7 1.0

Bromine binding site 2 out of 2 in the X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(4-{5-[6- (2,5-Dibromophenoxy)Pyridin-2-Yl]-4-Methyl-1H-1,2,3-Triazol-1- Yl}Piperidin-1-Yl)-N,N-Dimethylethan-1-Amine (Compound 26)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(4-{5-[6- (2,5-Dibromophenoxy)Pyridin-2-Yl]-4-Methyl-1H-1,2,3-Triazol-1- Yl}Piperidin-1-Yl)-N,N-Dimethylethan-1-Amine (Compound 26) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:20.6 occ:0.79 BR31 A:ZHV202 0.0 20.6 0.8 C30 A:ZHV202 1.9 18.4 1.0 C29 A:ZHV202 2.8 19.8 1.0 C24 A:ZHV202 2.9 17.3 1.0 H291 A:ZHV202 2.9 23.7 1.0 H142 A:ZHV202 3.0 19.2 1.0 O23 A:ZHV202 3.1 16.9 1.0 HD22 A:LEU92 3.1 22.6 1.0 O A:HOH355 3.5 32.3 1.0 H092 A:ZHV202 3.6 21.8 1.0 CD2 A:LEU92 4.0 18.9 1.0 HD21 A:LEU92 4.0 22.6 1.0 C22 A:ZHV202 4.1 16.0 1.0 C14 A:ZHV202 4.1 16.0 1.0 C28 A:ZHV202 4.1 20.0 1.0 C25 A:ZHV202 4.1 18.6 1.0 H051 A:ZHV202 4.3 16.9 1.0 H071 A:ZHV202 4.4 18.9 1.0 H141 A:ZHV202 4.4 19.2 1.0 HD13 A:LEU92 4.4 23.9 1.0 N32 A:ZHV202 4.5 14.8 1.0 HD23 A:LEU92 4.5 22.6 1.0 HB3 A:LEU92 4.5 20.4 1.0 C26 A:ZHV202 4.6 18.9 1.0 H151 A:ZHV202 4.6 17.6 1.0 C09 A:ZHV202 4.7 18.2 1.0 N08 A:ZHV202 4.8 15.8 1.0 C15 A:ZHV202 4.9 14.7 1.0 CG A:LEU92 5.0 18.0 1.0 H281 A:ZHV202 5.0 24.0 1.0 H251 A:ZHV202 5.0 22.3 1.0

H.Cui, A.S.Carlson, M.A.Schleiff, A.Divakaran, J.A.Johnson, C.R.Buchholz, H.Zahid, N.R.Vail, K.Shi, H.Aihara, D.A.Harki, G.P.Miller, J.J.Topczewski, W.C.K.Pomerantz. 4-Methyl-1,2,3-Triazoles As N -Acetyl-Lysine Mimics Afford Potent Bet Bromodomain Inhibitors with Improved Selectivity. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34236185
DOI: 10.1021/ACS.JMEDCHEM.1C00933