Bromine in PDB 7mls: X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(2,5- Dibromophenoxy)-6-[4-Methyl-1-(Piperidin-4-Yl)-1H-1,2,3-Triazol-5- Yl]Pyridine (Compound 23)

The structure of X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(2,5- Dibromophenoxy)-6-[4-Methyl-1-(Piperidin-4-Yl)-1H-1,2,3-Triazol-5- Yl]Pyridine (Compound 23), PDB code: 7mls was solved by H.Cui, J.A.Johnson, H.Zahid, C.R.Buchholz, 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)	30.46 / 1.26
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.96, 47.496, 79.418, 90, 90, 90
R / Rfree (%)	12.4 / 14.6

The structure of X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(2,5- Dibromophenoxy)-6-[4-Methyl-1-(Piperidin-4-Yl)-1H-1,2,3-Triazol-5- Yl]Pyridine (Compound 23) 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-(2,5- Dibromophenoxy)-6-[4-Methyl-1-(Piperidin-4-Yl)-1H-1,2,3-Triazol-5- Yl]Pyridine (Compound 23) (pdb code 7mls). 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-(2,5- Dibromophenoxy)-6-[4-Methyl-1-(Piperidin-4-Yl)-1H-1,2,3-Triazol-5- Yl]Pyridine (Compound 23), PDB code: 7mls:
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-(2,5- Dibromophenoxy)-6-[4-Methyl-1-(Piperidin-4-Yl)-1H-1,2,3-Triazol-5- Yl]Pyridine (Compound 23)


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-(2,5- Dibromophenoxy)-6-[4-Methyl-1-(Piperidin-4-Yl)-1H-1,2,3-Triazol-5- Yl]Pyridine (Compound 23) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:11.2 occ:1.00 BR01 A:ZHM201 0.0 11.2 1.0 C02 A:ZHM201 1.9 8.0 1.0 C27 A:ZHM201 2.8 7.6 1.0 C03 A:ZHM201 2.8 7.7 1.0 H271 A:ZHM201 2.9 9.1 1.0 H031 A:ZHM201 2.9 9.2 1.0 HE3 A:MET149 3.0 13.9 1.0 HA A:ILE146 3.2 8.3 1.0 HB3 A:ASP145 3.3 10.1 1.0 HD13 A:ILE146 3.4 9.5 1.0 HB A:ILE146 3.4 7.8 1.0 HD12 A:ILE146 3.5 9.5 1.0 CE A:MET149 3.6 11.6 1.0 N A:ILE146 3.7 7.1 1.0 HB2 A:ASP145 3.7 10.1 1.0 HE1 A:MET149 3.8 13.9 1.0 CA A:ILE146 3.8 6.9 1.0 CD1 A:ILE146 3.9 7.9 1.0 SD A:MET149 3.9 11.8 1.0 H A:ILE146 3.9 8.5 1.0 CB A:ASP145 3.9 8.4 1.0 C A:ASP145 4.0 7.4 1.0 HG3 A:MET149 4.0 11.2 1.0 CB A:ILE146 4.1 6.5 1.0 C26 A:ZHM201 4.1 7.3 1.0 C04 A:ZHM201 4.1 7.4 1.0 HG2 A:PRO82 4.2 8.3 1.0 O A:ASP145 4.2 7.7 1.0 HZ2 A:TRP81 4.3 11.1 1.0 HG3 A:PRO82 4.4 8.3 1.0 H162 A:ZHM201 4.4 9.0 1.0 HE2 A:MET149 4.5 13.9 1.0 HH2 A:TRP81 4.5 10.8 1.0 O A:HOH312 4.5 12.5 1.0 CG A:MET149 4.6 9.4 1.0 CG1 A:ILE146 4.6 6.9 1.0 O A:HOH428 4.6 7.4 1.0 C24 A:ZHM201 4.6 7.8 1.0 CA A:ASP145 4.6 7.8 1.0 CZ2 A:TRP81 4.7 9.2 1.0 HD11 A:ILE146 4.7 9.5 1.0 CG A:PRO82 4.8 6.9 1.0 CH2 A:TRP81 4.8 9.0 1.0 HB2 A:MET149 4.9 10.6 1.0 H261 A:ZHM201 5.0 8.7 1.0

Bromine binding site 2 out of 2 in the X-Ray Crystal Structure of Human BRD4(D1) in Complex with 2-(2,5- Dibromophenoxy)-6-[4-Methyl-1-(Piperidin-4-Yl)-1H-1,2,3-Triazol-5- Yl]Pyridine (Compound 23)


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-(2,5- Dibromophenoxy)-6-[4-Methyl-1-(Piperidin-4-Yl)-1H-1,2,3-Triazol-5- Yl]Pyridine (Compound 23) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:11.3 occ:1.00 BR25 A:ZHM201 0.0 11.3 1.0 C24 A:ZHM201 1.9 7.8 1.0 C04 A:ZHM201 2.8 7.4 1.0 H172 A:ZHM201 2.8 9.1 1.0 C26 A:ZHM201 2.9 7.3 1.0 H261 A:ZHM201 3.0 8.7 1.0 O05 A:ZHM201 3.0 8.1 1.0 HD22 A:LEU92 3.2 12.9 1.0 O A:HOH414 3.4 34.0 1.0 CD2 A:LEU92 3.9 10.8 1.0 C06 A:ZHM201 3.9 6.4 1.0 C17 A:ZHM201 3.9 7.6 1.0 O A:HOH417 3.9 18.5 1.0 HD21 A:LEU92 3.9 12.9 1.0 HD23 A:LEU92 3.9 12.9 1.0 C03 A:ZHM201 4.1 7.7 1.0 H151 A:ZHM201 4.1 7.8 1.0 C27 A:ZHM201 4.1 7.6 1.0 H171 A:ZHM201 4.2 9.1 1.0 N07 A:ZHM201 4.2 6.1 1.0 H191 A:ZHM201 4.4 9.4 1.0 H162 A:ZHM201 4.4 9.0 1.0 C02 A:ZHM201 4.6 8.0 1.0 C16 A:ZHM201 4.7 7.5 1.0 N18 A:ZHM201 4.8 8.4 1.0 C23 A:ZHM201 4.8 6.5 1.0 H231 A:ZHM201 4.9 7.9 1.0 C15 A:ZHM201 4.9 6.5 1.0 H031 A:ZHM201 5.0 9.2 1.0 H271 A:ZHM201 5.0 9.1 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