Chlorine in PDB 5mli: N-Terminal Bromodomain of Human BRD4 with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One

The structure of N-Terminal Bromodomain of Human BRD4 with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One, PDB code: 5mli was solved by C.-W.Chung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.79 / 1.63
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.990, 41.860, 81.580, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 19

The binding sites of Chlorine atom in the N-Terminal Bromodomain of Human BRD4 with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One (pdb code 5mli). 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 N-Terminal Bromodomain of Human BRD4 with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One, PDB code: 5mli:

Chlorine binding site 1 out of 1 in the N-Terminal Bromodomain of Human BRD4 with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of N-Terminal Bromodomain of Human BRD4 with 4-Chloro-2-Methyl-5- (Methylamino)Pyridazin-3(2H)-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:28.8 occ:1.00 CL1 A:82I201 0.0 28.8 1.0 C18 A:82I201 1.7 27.8 1.0 C07 A:82I201 2.7 29.1 1.0 C16 A:82I201 2.7 27.5 1.0 O17 A:82I201 3.0 25.2 1.0 N05 A:82I201 3.0 29.2 1.0 CE1 A:PHE83 3.6 19.6 1.0 O A:PRO82 3.7 20.3 1.0 O A:HOH313 3.8 21.3 1.0 CG2 A:VAL87 3.8 20.1 1.0 O A:HOH346 3.9 21.3 1.0 CD1 A:ILE146 3.9 25.6 1.0 O A:HOH376 3.9 23.0 1.0 CD1 A:PHE83 3.9 20.1 1.0 N11 A:82I201 3.9 28.2 1.0 CG1 A:ILE146 4.0 23.5 1.0 C08 A:82I201 4.0 28.6 1.0 CZ A:PHE83 4.3 20.0 1.0 O A:HOH319 4.3 22.5 1.0 C01 A:82I201 4.4 29.7 1.0 N10 A:82I201 4.5 28.7 1.0 C A:PRO82 4.5 18.5 1.0 CB A:PRO82 4.5 18.4 1.0 SG A:CYS136 4.8 20.5 1.0 CG A:PHE83 4.8 18.2 1.0

P.G.Humphreys, P.Bamborough, C.W.Chung, P.D.Craggs, L.Gordon, P.Grandi, T.G.Hayhow, J.Hussain, K.L.Jones, M.Lindon, A.M.Michon, J.F.Renaux, C.J.Suckling, D.F.Tough, R.K.Prinjha. Discovery of A Potent, Cell Penetrant, and Selective P300/Cbp-Associated Factor (Pcaf)/General Control Nonderepressible 5 (GCN5) Bromodomain Chemical Probe. J. Med. Chem. V. 60 695 2017.
ISSN: ISSN 1520-4804
PubMed: 28002667
DOI: 10.1021/ACS.JMEDCHEM.6B01566