Chlorine in PDB 5dlx: First Domain of Human Bromodomain BRD4 in Complex with Inhibitor N-{3- [4-(3-Chlorophenyl)Piperazin-1-Yl]Propyl}-1-{3-Methyl-[1,2, 4]Triazolo[4,3-B]Pyridazin-6-Yl}Piperidine-4-Carboxamide

The structure of First Domain of Human Bromodomain BRD4 in Complex with Inhibitor N-{3- [4-(3-Chlorophenyl)Piperazin-1-Yl]Propyl}-1-{3-Methyl-[1,2, 4]Triazolo[4,3-B]Pyridazin-6-Yl}Piperidine-4-Carboxamide, PDB code: 5dlx was solved by B.Raux, E.Rebuffet, S.Betzi, X.Morelli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.23 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.723, 48.509, 58.094, 90.00, 90.00, 90.00
R / Rfree (%)	12.5 / 20.7

The binding sites of Chlorine atom in the First Domain of Human Bromodomain BRD4 in Complex with Inhibitor N-{3- [4-(3-Chlorophenyl)Piperazin-1-Yl]Propyl}-1-{3-Methyl-[1,2, 4]Triazolo[4,3-B]Pyridazin-6-Yl}Piperidine-4-Carboxamide (pdb code 5dlx). 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 First Domain of Human Bromodomain BRD4 in Complex with Inhibitor N-{3- [4-(3-Chlorophenyl)Piperazin-1-Yl]Propyl}-1-{3-Methyl-[1,2, 4]Triazolo[4,3-B]Pyridazin-6-Yl}Piperidine-4-Carboxamide, PDB code: 5dlx:

Chlorine binding site 1 out of 1 in the First Domain of Human Bromodomain BRD4 in Complex with Inhibitor N-{3- [4-(3-Chlorophenyl)Piperazin-1-Yl]Propyl}-1-{3-Methyl-[1,2, 4]Triazolo[4,3-B]Pyridazin-6-Yl}Piperidine-4-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of First Domain of Human Bromodomain BRD4 in Complex with Inhibitor N-{3- [4-(3-Chlorophenyl)Piperazin-1-Yl]Propyl}-1-{3-Methyl-[1,2, 4]Triazolo[4,3-B]Pyridazin-6-Yl}Piperidine-4-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:0.2 occ:1.00 CL A:5D2201 0.0 0.2 1.0 CAA A:5D2201 1.5 69.8 1.0 CAB A:5D2201 2.4 66.4 1.0 CAF A:5D2201 2.5 72.9 1.0 CAC A:5D2201 3.6 66.0 1.0 CAE A:5D2201 3.7 72.2 1.0 CAD A:5D2201 4.1 94.9 1.0 CD1 A:LEU148 4.6 56.3 1.0 NAH A:5D2201 4.8 64.7 1.0

S.Milhas, B.Raux, S.Betzi, C.Derviaux, P.Roche, A.Restouin, M.J.Basse, E.Rebuffet, A.Lugari, M.Badol, R.Kashyap, J.C.Lissitzky, C.Eydoux, V.Hamon, M.E.Gourdel, S.Combes, P.Zimmermann, M.Aurrand-Lions, T.Roux, C.Rogers, S.Muller, S.Knapp, E.Trinquet, Y.Collette, J.C.Guillemot, X.Morelli. Protein-Protein Interaction Inhibition (2P2I)-Oriented Chemical Library Accelerates Hit Discovery. Acs Chem.Biol. V. 11 2140 2016.
ISSN: ESSN 1554-8937
PubMed: 27219844
DOI: 10.1021/ACSCHEMBIO.6B00286