Iodine in PDB 4j0r: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3,5-Dimethylisoxazol Ligand

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3,5-Dimethylisoxazol Ligand, PDB code: 4j0r was solved by P.Filippakopoulos, S.Picaud, J.Qi, I.Felletar, D.S.Hewings, F.Von Delft, S.J.Conway, C.Bountra, C.H.Arrowsmith, A.Edwards, S.Knapp, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.45 / 1.72
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.595, 42.856, 79.435, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 22

The binding sites of Iodine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3,5-Dimethylisoxazol Ligand (pdb code 4j0r). 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 A 3,5-Dimethylisoxazol Ligand, PDB code: 4j0r:

Iodine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3,5-Dimethylisoxazol Ligand


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 A 3,5-Dimethylisoxazol Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:I206 b:29.2 occ:0.65 O A:HOH393 3.5 34.7 1.0 NE A:ARG68 3.7 88.9 1.0 CA A:TYR65 3.9 12.1 1.0 N A:TYR65 4.1 13.7 1.0 CB A:ARG68 4.2 17.6 1.0 CB A:TYR65 4.3 16.6 1.0 CG2 A:VAL69 4.3 13.5 1.0 C A:GLN64 4.4 12.9 1.0 O A:GLN64 4.4 11.6 1.0 NH2 A:ARG68 4.4 56.1 1.0 CD A:ARG68 4.5 43.8 1.0 CD1 A:TYR65 4.6 13.9 1.0 CZ A:ARG68 4.6 95.7 1.0 CG A:ARG68 4.7 27.9 1.0 CG A:TYR65 4.9 14.1 1.0 CB A:GLN64 5.0 18.8 1.0

D.S.Hewings, O.Fedorov, P.Filippakopoulos, S.Martin, S.Picaud, A.Tumber, C.Wells, M.M.Olcina, K.Freeman, A.Gill, A.J.Ritchie, D.W.Sheppard, A.J.Russell, E.M.Hammond, S.Knapp, P.E.Brennan, S.J.Conway. Optimization of 3,5-Dimethylisoxazole Derivatives As Potent Bromodomain Ligands. J.Med.Chem. V. 56 3217 2013.
ISSN: ISSN 0022-2623
PubMed: 23517011
DOI: 10.1021/JM301588R