Chlorine in PDB 5mkz: N-Terminal Bromodomain of Human BRD4 with 4-Chloro-2-Methyl-5-(((3- Methylthiophen-2-Yl)Methyl)Amino)Pyridazin-3(2H)-One

The structure of N-Terminal Bromodomain of Human BRD4 with 4-Chloro-2-Methyl-5-(((3- Methylthiophen-2-Yl)Methyl)Amino)Pyridazin-3(2H)-One, PDB code: 5mkz 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)	15.21 / 1.62
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.594, 44.238, 77.726, 90.00, 90.00, 90.00
R / Rfree (%)	14.2 / 16.9

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

Chlorine binding site 1 out of 1 in the N-Terminal Bromodomain of Human BRD4 with 4-Chloro-2-Methyl-5-(((3- Methylthiophen-2-Yl)Methyl)Amino)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-(((3- Methylthiophen-2-Yl)Methyl)Amino)Pyridazin-3(2H)-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:11.4 occ:1.00 CL2 A:RNK201 0.0 11.4 1.0 C28 A:RNK201 1.7 9.8 1.0 C26 A:RNK201 2.7 9.5 1.0 C17 A:RNK201 2.7 10.2 1.0 O27 A:RNK201 2.9 9.1 1.0 N15 A:RNK201 3.0 11.2 1.0 OD1 A:ASN140 3.1 8.5 1.0 ND2 A:ASN140 3.5 8.4 1.0 CG A:ASN140 3.7 8.9 1.0 CD2 A:TYR139 3.7 7.4 1.0 O A:HOH457 3.8 16.8 1.0 CE2 A:TYR139 3.8 7.7 1.0 N21 A:RNK201 3.9 9.1 1.0 C18 A:RNK201 4.0 9.9 1.0 CD1 A:LEU94 4.0 10.3 1.0 O A:HOH398 4.1 21.5 1.0 CG2 A:ILE146 4.4 7.8 1.0 C12 A:RNK201 4.4 11.0 1.0 N20 A:RNK201 4.5 10.3 1.0 O A:HOH556 4.5 26.6 1.0 O A:HOH381 4.7 18.4 1.0 CG1 A:ILE146 4.7 7.2 1.0 S10 A:RNK201 4.8 11.0 1.0 CD2 A:LEU94 4.8 10.9 1.0 CB A:ILE146 4.9 7.3 1.0 C11 A:RNK201 4.9 10.7 1.0 CG A:TYR139 5.0 7.2 1.0 CE1 A:TYR97 5.0 6.5 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