Chlorine in PDB 4mep: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3-Chloro-Pyridone Ligand

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3-Chloro-Pyridone Ligand, PDB code: 4mep was solved by P.Filippakopoulos, S.Picaud, I.Felletar, S.Martin, O.Fedorov, L.R.Vidler, N.Brown, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, J.Weigelt, C.Bountra, S.Hoelder, 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)	24.86 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.990, 47.990, 60.260, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 23.5

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3-Chloro-Pyridone Ligand (pdb code 4mep). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3-Chloro-Pyridone Ligand, PDB code: 4mep:

Chlorine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3-Chloro-Pyridone Ligand


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 A 3-Chloro-Pyridone Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:20.6 occ:1.00 CL A:24Y201 0.0 20.6 1.0 C9 A:24Y201 1.7 19.7 1.0 C10 A:24Y201 2.6 18.7 1.0 C8 A:24Y201 2.7 23.2 1.0 O A:24Y201 2.9 19.2 1.0 O A:HOH306 3.5 15.0 1.0 CE1 A:PHE83 3.5 13.4 1.0 O A:HOH316 3.5 18.2 1.0 O A:HOH320 3.6 17.2 1.0 O A:HOH325 3.7 15.2 1.0 CD1 A:PHE83 3.7 17.5 1.0 O A:PRO82 3.8 13.7 1.0 CG2 A:VAL87 3.9 15.6 1.0 N2 A:24Y201 4.0 21.5 1.0 C7 A:24Y201 4.0 18.4 1.0 CZ A:PHE83 4.4 16.8 1.0 C11 A:24Y201 4.5 13.0 1.0 CD1 A:ILE146 4.5 24.4 1.0 C A:PRO82 4.5 15.3 1.0 CG1 A:ILE146 4.7 25.1 1.0 SG A:CYS136 4.7 19.0 1.0 CB A:PRO82 4.7 16.1 1.0 CG A:PHE83 4.7 17.8 1.0 CB A:CYS136 4.9 14.2 1.0 OH A:TYR97 5.0 16.9 1.0

L.R.Vidler, P.Filippakopoulos, O.Fedorov, S.Picaud, S.Martin, M.Tomsett, H.Woodward, N.Brown, S.Knapp, S.Hoelder. Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening. J.Med.Chem. V. 56 8073 2013.
ISSN: ISSN 0022-2623
PubMed: 24090311
DOI: 10.1021/JM4011302