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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)

Protein crystallography data

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

Other elements in 7mls:

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

Bromine Binding Sites:

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 7mls

Go back to Bromine Binding Sites List in 7mls
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 7mls

Go back to Bromine Binding Sites List in 7mls
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

Reference:

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
Page generated: Mon Jul 7 11:29:48 2025

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