Chlorine in PDB 5vbo: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with LRRK2-in-1

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with LRRK2-in-1, PDB code: 5vbo was solved by J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.86 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.810, 50.900, 57.830, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 16.4

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with LRRK2-in-1 (pdb code 5vbo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with LRRK2-in-1, PDB code: 5vbo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with LRRK2-in-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 of Human BRD4 in Complex with LRRK2-in-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:11.9 occ:0.83 HZ1 A:LYS99 2.3 19.0 1.0 HZ3 A:LYS102 2.9 16.6 1.0 HZ2 A:LYS102 3.1 16.6 1.0 HZ1 A:LYS102 3.1 16.6 1.0 HD3 A:LYS99 3.1 18.3 1.0 O A:HOH410 3.1 21.9 1.0 NZ A:LYS99 3.2 15.8 1.0 NZ A:LYS102 3.2 13.9 1.0 HZ2 A:LYS99 3.6 19.0 1.0 HE2 A:LYS99 3.6 17.9 1.0 HZ3 A:LYS99 3.7 19.0 1.0 CE A:LYS99 3.7 14.9 1.0 CD A:LYS99 3.8 15.3 1.0 O A:HOH390 3.9 13.2 1.0 HA A:LYS99 4.3 16.8 1.0 O A:TYR98 4.3 15.4 1.0 HD2 A:LYS99 4.5 18.3 1.0 HG2 A:LYS99 4.6 19.0 1.0 HE3 A:LYS99 4.7 17.9 1.0 CE A:LYS102 4.7 12.8 1.0 HB2 A:TYR98 4.8 17.7 1.0 CG A:LYS99 4.8 15.8 1.0 C A:TYR98 4.8 12.7 1.0 HB3 A:SER42 4.9 37.5 1.0 HB3 A:TYR98 5.0 17.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with LRRK2-in-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 of Human BRD4 in Complex with LRRK2-in-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:13.0 occ:0.47 O A:HOH354 2.7 13.9 1.0 O A:HOH424 2.7 11.7 1.0 HA A:PRO47 2.8 12.7 1.0 O A:PRO45 2.9 10.8 1.0 O A:HOH421 3.0 23.5 1.0 HB3 A:PRO86 3.2 11.9 1.0 HG2 A:PRO45 3.4 15.3 1.0 HB3 A:ASN44 3.5 13.7 1.0 HB2 A:PRO86 3.5 11.9 1.0 HB3 A:PRO47 3.5 17.4 1.0 CA A:PRO47 3.5 10.6 1.0 HG2 A:PRO86 3.5 13.2 1.0 HD2 A:PRO45 3.5 13.8 1.0 N A:PRO47 3.5 10.9 1.0 CB A:PRO86 3.7 9.9 1.0 C A:PRO46 3.7 11.4 1.0 O A:PRO46 3.8 11.1 1.0 HD3 A:PRO47 3.9 15.5 1.0 C A:PRO45 3.9 11.4 1.0 CB A:PRO47 4.0 14.5 1.0 CG A:PRO86 4.0 11.0 1.0 O A:HOH348 4.1 17.6 1.0 HD3 A:PRO48 4.1 12.6 1.0 CG A:PRO45 4.2 12.8 1.0 CD A:PRO45 4.2 11.5 1.0 O A:HOH423 4.2 23.8 1.0 CD A:PRO47 4.2 12.9 1.0 O A:HOH404 4.3 34.2 1.0 O A:HOH330 4.3 10.9 1.0 HG3 A:PRO86 4.3 13.2 1.0 CB A:ASN44 4.4 11.4 1.0 HA A:PRO46 4.5 13.5 1.0 CA A:PRO46 4.6 11.3 1.0 N A:PRO45 4.6 11.6 1.0 OH A:TYR98 4.6 15.6 1.0 HB2 A:ASN44 4.7 13.7 1.0 HB2 A:PRO47 4.7 17.4 1.0 N A:PRO46 4.7 11.8 1.0 CG A:PRO47 4.8 14.8 1.0 CA A:PRO45 4.8 11.9 1.0 C A:PRO47 4.8 10.7 1.0 HH A:TYR98 4.8 18.7 1.0 HG3 A:PRO45 4.8 15.3 1.0 O A:VAL87 4.9 10.3 1.0 CD A:PRO48 5.0 10.5 1.0

S.W.Ember, N.Berndt, J.-Y.Zhu, R.M.Karim, E.Schonbrunn. Potent Dual Brd-PLK1 Inhibitors To Be Published.