Iodine in PDB 3mxf: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with the Inhibitor JQ1

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with the Inhibitor JQ1, PDB code: 3mxf was solved by P.Filippakopoulos, S.Picaud, J.Qi, T.Keates, I.Felletar, O.Fedorov, J.Muniz, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, J.Weigelt, C.Bountra, J.E.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)	26.83 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.800, 44.760, 78.390, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 18.4

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with the Inhibitor JQ1 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iodine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with the Inhibitor JQ1 (pdb code 3mxf). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with the Inhibitor JQ1, PDB code: 3mxf:

Iodine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with the Inhibitor JQ1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with the Inhibitor JQ1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I169 b:14.9 occ:0.75 O A:HOH206 3.5 25.7 1.0 NE2 A:GLN64 3.7 27.9 1.0 CA A:TYR65 3.9 7.3 1.0 CB A:ARG68 4.2 12.8 1.0 N A:TYR65 4.2 7.6 1.0 CG A:GLN64 4.3 20.2 1.0 CD A:ARG68 4.3 22.1 1.0 CB A:TYR65 4.3 9.6 1.0 CG2 A:VAL69 4.3 10.2 1.0 CD1 A:TYR65 4.3 9.8 1.0 CD A:GLN64 4.5 33.4 1.0 C A:GLN64 4.5 10.5 1.0 O A:GLN64 4.5 10.2 1.0 O A:HOH311 4.6 39.5 1.0 CG A:ARG68 4.7 15.6 1.0 CG A:TYR65 4.8 8.2 1.0

P.Filippakopoulos, J.Qi, S.Picaud, Y.Shen, W.B.Smith, O.Fedorov, E.M.Morse, T.Keates, T.T.Hickman, I.Felletar, M.Philpott, S.Munro, M.R.Mckeown, Y.Wang, A.L.Christie, N.West, M.J.Cameron, B.Schwartz, T.D.Heightman, N.La Thangue, C.A.French, O.Wiest, A.L.Kung, S.Knapp, J.E.Bradner. Selective Inhibition of Bet Bromodomains. Nature V. 468 1067 2010.
ISSN: ISSN 0028-0836
PubMed: 20871596
DOI: 10.1038/NATURE09504