Chlorine in PDB 4o72: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with NU7441

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with NU7441, PDB code: 4o72 was solved by J.-Y.Zhu, S.W.Ember, C.Watts, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.65 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.140, 43.160, 78.610, 90.00, 90.00, 90.00
R / Rfree (%)	13.1 / 15.6

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with NU7441 (pdb code 4o72). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with NU7441, PDB code: 4o72:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with NU7441


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 NU7441 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl208 b:25.1 occ:1.00 H A:ASN44 2.1 6.2 1.0 O A:HOH394 2.8 22.1 1.0 N A:ASN44 2.9 5.1 1.0 HA A:MET43 3.0 9.4 1.0 HB3 A:MET43 3.0 12.0 1.0 HG21 A:VAL90 3.1 10.9 1.0 HD21 A:ASN44 3.1 6.0 1.0 HB2 A:ASN44 3.1 5.6 1.0 CA A:MET43 3.6 7.9 1.0 HG2 A:MET43 3.6 15.6 1.0 ND2 A:ASN44 3.6 5.0 1.0 CB A:MET43 3.6 10.0 1.0 HG23 A:VAL90 3.7 10.9 1.0 C A:MET43 3.7 6.5 1.0 CB A:ASN44 3.8 4.7 1.0 CG2 A:VAL90 3.8 9.1 1.0 HE1 A:MET43 3.8 20.1 1.0 CA A:ASN44 3.9 4.9 1.0 CG A:ASN44 4.0 4.4 1.0 O A:ASN44 4.1 6.5 1.0 HD22 A:ASN44 4.1 6.0 1.0 CG A:MET43 4.1 13.0 1.0 HE2 A:MET43 4.2 20.1 1.0 HG22 A:VAL90 4.3 10.9 1.0 CE A:MET43 4.4 16.7 1.0 HB2 A:MET43 4.5 12.0 1.0 C A:ASN44 4.5 5.4 1.0 HB3 A:ASN44 4.6 5.6 1.0 HA A:ASN44 4.7 5.9 1.0 HB A:VAL90 4.8 9.7 1.0 HG3 A:MET43 4.9 15.6 1.0 O A:MET43 4.9 7.1 1.0 N A:MET43 4.9 8.5 1.0 CB A:VAL90 4.9 8.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with NU7441


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 NU7441 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl209 b:33.6 occ:1.00 HB3 A:SER42 2.4 21.5 1.0 O A:HOH372 2.7 11.3 1.0 O A:MET43 2.7 7.1 1.0 H A:MET43 3.0 10.2 1.0 N A:MET43 3.2 8.5 1.0 CB A:SER42 3.3 17.9 1.0 C A:SER42 3.5 12.7 1.0 HD2 A:TYR98 3.5 11.2 1.0 HA A:SER42 3.7 20.1 1.0 C A:MET43 3.7 6.5 1.0 CA A:SER42 3.7 16.7 1.0 HB2 A:SER42 3.8 21.5 1.0 HB2 A:TYR98 3.9 9.8 1.0 CA A:MET43 3.9 7.9 1.0 O A:HOH335 4.0 14.4 1.0 HB2 A:MET43 4.1 12.0 1.0 O A:SER42 4.2 12.6 1.0 HG A:SER42 4.2 23.5 1.0 OG A:SER42 4.2 19.6 1.0 CD2 A:TYR98 4.2 9.3 1.0 O A:HOH403 4.5 24.6 1.0 CB A:MET43 4.6 10.0 1.0 CB A:TYR98 4.7 8.2 1.0 HA A:MET43 4.8 9.4 1.0 O A:HOH332 4.8 8.2 1.0 N A:ASN44 4.9 5.1 1.0 CG A:TYR98 4.9 8.0 1.0 HE2 A:TYR98 4.9 10.4 1.0 HA A:ASN44 5.0 5.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with NU7441


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 of Human BRD4 in Complex with NU7441 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl210 b:33.9 occ:1.00 O A:HOH410 2.9 21.5 1.0 OE1 A:GLN78 4.3 14.3 1.0 O A:HOH359 4.4 14.1 1.0 HB2 A:GLN78 4.5 11.7 1.0 HB3 A:GLN78 4.8 11.7 1.0 CD A:GLN78 4.9 14.1 1.0

S.W.Ember, J.Y.Zhu, S.H.Olesen, M.P.Martin, A.Becker, N.Berndt, G.I.Georg, E.Schonbrunn. Acetyl-Lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors. Acs Chem.Biol. V. 9 1160 2014.
ISSN: ISSN 1554-8929
PubMed: 24568369
DOI: 10.1021/CB500072Z