Chlorine 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:

Bromine

(Br)

2 atoms

The binding sites of Chlorine 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 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-(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 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-(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 Chlorine with other atoms in the Cl 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:Cl204 b:7.3 occ:1.00 HD21 A:ASN93 2.0 8.7 1.0 ND2 A:ASN93 2.7 7.3 1.0 O A:LYS91 2.8 8.0 1.0 O A:VAL90 2.9 8.7 1.0 HA A:LYS91 3.1 9.0 1.0 HD22 A:ASN93 3.1 8.7 1.0 C A:LYS91 3.5 6.8 1.0 CG A:ASN93 3.6 8.3 1.0 CA A:LYS91 3.7 7.5 1.0 OD1 A:ASN93 3.7 11.3 1.0 O A:HOH365 3.8 13.2 1.0 C A:VAL90 3.9 7.6 1.0 H A:ASN93 4.1 7.8 1.0 N A:LYS91 4.3 7.2 1.0 O A:HOH315 4.4 29.9 1.0 N A:ASN93 4.5 6.5 1.0 N A:LEU92 4.6 6.7 1.0 HG3 A:LYS91 4.6 13.2 1.0 HG12 A:VAL90 4.6 12.7 1.0 HA A:ASN93 4.9 8.7 1.0 CB A:ASN93 4.9 8.4 1.0 CB A:LYS91 5.0 8.8 1.0 HG13 A:VAL90 5.0 12.7 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl205 b:33.2 occ:1.00 H A:GLN59 2.3 15.8 1.0 HA A:ARG58 2.8 12.0 1.0 N A:GLN59 3.2 13.2 1.0 HB3 A:ARG58 3.5 15.3 1.0 CA A:ARG58 3.6 10.0 1.0 HG2 A:ARG58 3.6 15.6 1.0 O A:GLN59 3.7 19.2 1.0 C A:ARG58 3.9 11.5 1.0 CB A:ARG58 3.9 12.7 1.0 CA A:GLN59 4.1 14.8 1.0 CG A:ARG58 4.2 13.0 1.0 CB A:GLN59 4.3 16.1 1.0 C A:GLN59 4.3 16.5 1.0 HD2 A:ARG58 4.4 15.1 1.0 O A:LYS57 4.5 9.3 1.0 N A:ARG58 4.8 8.9 1.0 HB2 A:ARG58 4.8 15.3 1.0 CD A:ARG58 4.9 12.6 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