Chlorine in PDB 4flp: Crystal Structure of the First Bromodomain of Human Brdt in Complex with the Inhibitor JQ1

The structure of Crystal Structure of the First Bromodomain of Human Brdt in Complex with the Inhibitor JQ1, PDB code: 4flp was solved by P.Filippakopoulos, S.Picaud, J.Qi, I.Felletar, P.Canning, J.Muniz, F.Vondelft, C.Bountra, C.H.Arrowsmith, A.Edwards, J.Bradner, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.84 / 2.23
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	37.400, 57.420, 128.690, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 25.5

The structure of Crystal Structure of the First Bromodomain of Human Brdt in Complex with the Inhibitor JQ1 also contains other interesting chemical elements:

Potassium

(K)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human Brdt in Complex with the Inhibitor JQ1 (pdb code 4flp). 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 Brdt in Complex with the Inhibitor JQ1, PDB code: 4flp:
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 Brdt in Complex with the Inhibitor JQ1


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 Brdt in Complex with the Inhibitor JQ1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:41.7 occ:1.00 CLAH A:JQ1201 0.0 41.7 1.0 CAU A:JQ1201 1.7 23.5 1.0 CAJ A:JQ1201 2.6 30.5 1.0 CAI A:JQ1201 2.8 30.5 1.0 CB A:ASP114 3.6 29.3 1.0 SD A:MET118 3.9 29.2 1.0 CAL A:JQ1201 4.0 25.3 1.0 CAK A:JQ1201 4.1 29.2 1.0 OD2 A:ASP114 4.2 45.2 1.0 CG A:ASP114 4.4 43.4 1.0 CAW A:JQ1201 4.6 24.9 1.0 CZ2 A:TRP50 4.6 29.6 1.0 C A:ASP114 4.8 21.5 1.0 CH2 A:TRP50 4.8 20.2 1.0 N A:ILE115 4.9 29.4 1.0 CA A:ASP114 4.9 28.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human Brdt in Complex with the Inhibitor JQ1


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 Brdt in Complex with the Inhibitor JQ1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:45.8 occ:0.75 CLAH B:JQ1201 0.0 45.8 0.8 CAU B:JQ1201 1.7 49.3 0.8 CAI B:JQ1201 2.7 45.9 0.8 CAJ B:JQ1201 2.7 32.1 0.8 CB B:ASP114 3.4 40.5 1.0 SD B:MET118 3.9 35.8 1.0 OD2 B:ASP114 3.9 45.9 1.0 CAK B:JQ1201 4.0 42.8 0.8 CAL B:JQ1201 4.0 48.8 0.8 CG B:ASP114 4.1 41.4 1.0 CAW B:JQ1201 4.6 45.3 0.8 CA B:ASP114 4.7 34.1 1.0 C B:ASP114 4.8 35.5 1.0 CE B:MET118 4.8 29.0 1.0 N B:ILE115 4.9 30.0 1.0

M.M.Matzuk, M.R.Mckeown, P.Filippakopoulos, Q.Li, L.Ma, J.E.Agno, M.E.Lemieux, S.Picaud, R.N.Yu, J.Qi, S.Knapp, J.E.Bradner. Small-Molecule Inhibition of Brdt For Male Contraception. Cell(Cambridge,Mass.) V. 150 673 2012.
ISSN: ISSN 0092-8674
PubMed: 22901802
DOI: 10.1016/J.CELL.2012.06.045