Chlorine in PDB 7la9: Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1

The structure of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1, PDB code: 7la9 was solved by M.R.Karim, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.36 / 2.20
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	114.126, 114.126, 94.834, 90, 90, 120
R / Rfree (%)	18.5 / 20.8

The structure of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1 (pdb code 7la9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1, PDB code: 7la9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl207 b:76.5 occ:1.00 CG A:TRP75 3.8 52.7 1.0 CD2 A:TRP75 4.0 52.0 1.0 CD1 A:TRP75 4.1 49.1 1.0 CE A:LYS111 4.1 58.6 1.0 CB A:TRP75 4.1 52.6 1.0 CD A:LYS111 4.3 55.9 1.0 CE2 A:TRP75 4.4 56.1 1.0 NE1 A:TRP75 4.4 49.9 1.0 CE3 A:TRP75 4.5 47.0 1.0 CD2 A:LEU71 4.5 51.4 1.0 CG A:LEU71 4.7 52.7 1.0 CA A:LYS72 4.8 54.5 1.0

Chlorine binding site 2 out of 8 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl208 b:83.8 occ:1.00 O A:HOH326 3.3 56.2 1.0 NE2 A:HIS77 3.5 57.5 1.0 CE1 A:HIS77 4.1 59.5 1.0 CB A:ALA152 4.4 56.5 1.0 CG B:PRO142 4.4 63.3 1.0 CD2 A:HIS77 4.7 54.0 1.0 O A:HOH316 4.8 58.1 1.0

Chlorine binding site 3 out of 8 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:94.0 occ:1.00 NZ F:LYS91 3.2 70.1 1.0 NE1 B:TRP75 3.2 57.6 1.0 CE2 B:TRP75 4.2 59.2 1.0 CD1 B:TRP75 4.2 54.1 1.0 CE F:LYS91 4.4 65.5 1.0 CZ2 B:TRP75 4.4 54.8 1.0

Chlorine binding site 4 out of 8 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl205 b:78.4 occ:1.00 NZ C:LYS111 3.2 73.8 1.0 CG C:TRP75 3.8 60.5 1.0 CD2 C:TRP75 3.9 58.1 1.0 CD1 C:TRP75 4.0 56.1 1.0 CE2 C:TRP75 4.0 60.4 1.0 NE1 C:TRP75 4.1 58.5 1.0 CD C:LYS111 4.1 56.2 1.0 CE C:LYS111 4.3 58.3 1.0 CB C:TRP75 4.3 54.8 1.0 CE3 C:TRP75 4.4 57.6 1.0 CD2 C:LEU71 4.4 52.4 1.0 CZ2 C:TRP75 4.7 56.8 1.0 CG C:LEU71 4.9 54.5 1.0 CZ3 C:TRP75 5.0 53.5 1.0 CG C:LYS111 5.0 53.0 1.0

Chlorine binding site 5 out of 8 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl204 b:76.0 occ:1.00 CG D:TRP75 3.8 50.9 1.0 CD2 D:TRP75 4.0 49.5 1.0 CD1 D:TRP75 4.0 47.7 1.0 CE D:LYS111 4.1 60.9 1.0 CB D:TRP75 4.2 50.9 1.0 CE2 D:TRP75 4.3 54.7 1.0 NE1 D:TRP75 4.3 48.1 1.0 CD D:LYS111 4.4 54.9 1.0 CD2 D:LEU71 4.5 51.2 1.0 CE3 D:TRP75 4.5 47.3 1.0 CG D:LEU71 4.8 50.5 1.0 CA D:LYS72 4.8 53.7 1.0

Chlorine binding site 6 out of 8 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl205 b:84.2 occ:1.00 O D:HOH332 3.3 55.7 1.0 NE2 D:HIS77 3.6 60.0 1.0 CE1 D:HIS77 4.2 59.0 1.0 CB D:ALA152 4.3 56.2 1.0 CD2 D:HIS77 4.7 55.6 1.0 O D:HOH317 4.9 57.1 1.0 CE2 D:PHE79 5.0 57.8 1.0

Chlorine binding site 7 out of 8 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl202 b:83.2 occ:1.00 NZ E:LYS111 3.7 71.1 1.0 CD1 E:TRP75 3.9 55.3 1.0 CG E:TRP75 3.9 59.8 1.0 CD2 E:TRP75 4.2 59.1 1.0 NE1 E:TRP75 4.2 55.4 1.0 CD E:LYS111 4.3 57.0 1.0 CE2 E:TRP75 4.3 58.0 1.0 CB E:TRP75 4.4 55.8 1.0 O E:HOH327 4.5 71.6 1.0 CE E:LYS111 4.6 65.0 1.0 CD2 E:LEU71 4.6 60.4 1.0 CE3 E:TRP75 4.8 59.4 1.0 CA E:LYS72 5.0 63.3 1.0

Chlorine binding site 8 out of 8 in the Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of the First Bromodomain (BD1) of Human BRD4 (BRD4- 1) in Complex with Bivalent Inhibitor Nc-III-49-1 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl203 b:85.5 occ:1.00 NZ F:LYS111 3.6 74.5 1.0 CG F:TRP75 3.9 62.0 1.0 CD1 F:TRP75 3.9 58.5 1.0 CD2 F:TRP75 4.2 57.8 1.0 NE1 F:TRP75 4.2 57.2 1.0 CB F:TRP75 4.3 53.9 1.0 CE2 F:TRP75 4.4 59.1 1.0 CD2 F:LEU71 4.4 59.3 1.0 CD F:LYS111 4.5 59.1 1.0 CE F:LYS111 4.6 63.8 1.0 CA F:LYS72 4.7 60.8 1.0 CE3 F:TRP75 4.8 58.2 1.0 CG F:LEU71 4.9 61.3 1.0

X.Guan, N.Cheryala, R.M.Karim, A.Chan, N.Berndt, J.Qi, G.I.Georg, E.Schonbrunn. Bivalent Bet Bromodomain Inhibitors Confer Increased Potency and Selectivity For Brdt Via Protein Conformational Plasticity. J.Med.Chem. V. 65 10441 2022.
ISSN: ISSN 0022-2623
PubMed: 35867655
DOI: 10.1021/ACS.JMEDCHEM.2C00453