Chlorine 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:

Bromine

(Br)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl203 b:47.5 occ:1.00 H A:ASP145 2.0 20.0 1.0 HA A:ASP144 2.8 21.9 1.0 N A:ASP145 2.9 16.7 1.0 O A:HOH477 3.1 18.5 1.0 O A:HOH324 3.1 34.0 1.0 HB2 A:ASP145 3.2 22.2 1.0 CA A:ASP144 3.5 18.3 1.0 CG A:ASP145 3.7 20.5 1.0 CB A:ASP145 3.7 18.5 1.0 C A:ASP144 3.7 16.2 1.0 HB3 A:ASP144 3.7 22.1 1.0 O A:HOH407 3.7 16.7 1.0 OD2 A:ASP145 3.8 22.7 1.0 CA A:ASP145 3.8 16.8 1.0 H132 A:ZHV202 3.9 25.7 1.0 O A:HOH306 3.9 30.3 1.0 CB A:ASP144 4.0 18.4 1.0 OD1 A:ASP145 4.1 22.4 1.0 OD1 A:ASP144 4.2 22.8 1.0 HA A:ASP145 4.3 20.2 1.0 CG A:ASP144 4.4 20.9 1.0 H A:ILE146 4.5 18.0 1.0 O A:HOH350 4.5 28.4 1.0 O A:GLY143 4.6 24.9 1.0 HB3 A:ASP145 4.6 22.2 1.0 N A:ASP144 4.8 20.2 1.0 C13 A:ZHV202 4.8 21.4 1.0 O A:ASP144 4.9 16.7 1.0 H133 A:ZHV202 5.0 25.7 1.0 HB2 A:ASP144 5.0 22.1 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl204 b:50.1 occ:1.00 HA A:PRO95 2.9 20.0 1.0 HA A:VAL90 2.9 22.4 1.0 O A:ALA89 3.3 19.2 1.0 HB3 A:PRO95 3.4 21.8 1.0 CA A:PRO95 3.6 16.7 1.0 HD3 A:PRO95 3.6 22.0 1.0 N A:PRO95 3.7 16.4 1.0 HG22 A:VAL90 3.7 25.9 1.0 H A:LEU94 3.7 20.6 1.0 CA A:VAL90 3.8 18.7 1.0 C A:ALA89 3.8 17.4 1.0 CB A:PRO95 4.0 18.2 1.0 HA A:ASN93 4.0 24.1 1.0 C A:LEU94 4.0 16.4 1.0 N A:VAL90 4.1 17.9 1.0 HB1 A:ALA89 4.1 20.3 1.0 CD A:PRO95 4.1 18.4 1.0 N A:LEU94 4.2 17.2 1.0 O A:LEU94 4.2 16.4 1.0 CG2 A:VAL90 4.4 21.6 1.0 HG23 A:VAL90 4.5 25.9 1.0 HB3 A:ALA89 4.5 20.3 1.0 HG13 A:VAL90 4.6 25.6 1.0 CB A:ALA89 4.7 16.9 1.0 CG A:PRO95 4.7 18.6 1.0 O A:VAL90 4.7 20.1 1.0 CB A:VAL90 4.7 19.9 1.0 H A:VAL90 4.7 21.5 1.0 N A:MET43 4.7 34.3 1.0 HB2 A:PRO95 4.7 21.8 1.0 C A:VAL90 4.7 18.5 1.0 CA A:LEU94 4.8 16.6 1.0 CA A:ASN93 4.8 20.1 1.0 C A:ASN93 4.8 19.0 1.0 CA A:ALA89 4.9 16.6 1.0 C A:PRO95 4.9 16.7 1.0 HG3 A:PRO95 4.9 22.3 1.0 H A:ASN93 5.0 21.9 1.0 O A:HOH403 5.0 36.2 1.0 HD2 A:PRO95 5.0 22.0 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