Chlorine in PDB 5mky: Bromodomain of Human BRD9 with 4-Chloro-2-Methyl-5-((2-Methyl-1,2,3,4- Tetrahydroisoquinolin-5-Yl)Amino)Pyridazin-3(2H)-One

The structure of Bromodomain of Human BRD9 with 4-Chloro-2-Methyl-5-((2-Methyl-1,2,3,4- Tetrahydroisoquinolin-5-Yl)Amino)Pyridazin-3(2H)-One, PDB code: 5mky 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)	36.48 / 1.67
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	24.551, 34.076, 39.750, 68.21, 76.01, 73.37
R / Rfree (%)	16.9 / 22

The binding sites of Chlorine atom in the Bromodomain of Human BRD9 with 4-Chloro-2-Methyl-5-((2-Methyl-1,2,3,4- Tetrahydroisoquinolin-5-Yl)Amino)Pyridazin-3(2H)-One (pdb code 5mky). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Bromodomain of Human BRD9 with 4-Chloro-2-Methyl-5-((2-Methyl-1,2,3,4- Tetrahydroisoquinolin-5-Yl)Amino)Pyridazin-3(2H)-One, PDB code: 5mky:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Bromodomain of Human BRD9 with 4-Chloro-2-Methyl-5-((2-Methyl-1,2,3,4- Tetrahydroisoquinolin-5-Yl)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 Bromodomain of Human BRD9 with 4-Chloro-2-Methyl-5-((2-Methyl-1,2,3,4- Tetrahydroisoquinolin-5-Yl)Amino)Pyridazin-3(2H)-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:25.8 occ:1.00 CL3 A:I0D201 0.0 25.8 1.0 C37 A:I0D201 1.7 26.1 1.0 C26 A:I0D201 2.7 27.3 1.0 C35 A:I0D201 2.7 28.1 1.0 O36 A:I0D201 3.0 25.7 1.0 N24 A:I0D201 3.1 29.7 1.0 CE1 A:PHE45 3.5 27.7 1.0 O A:PHE44 3.5 23.1 1.0 CD1 A:PHE45 3.7 26.7 1.0 O A:HOH352 3.8 23.6 1.0 O A:HOH322 3.8 23.1 1.0 N30 A:I0D201 3.9 28.4 1.0 C27 A:I0D201 4.0 27.8 1.0 CG2 A:VAL49 4.0 25.1 1.0 CZ A:PHE45 4.1 27.3 1.0 C A:PHE44 4.1 21.6 1.0 CG A:TYR106 4.3 26.2 1.0 CD1 A:TYR106 4.4 26.3 1.0 CB A:PHE44 4.4 23.4 1.0 CB A:TYR106 4.4 26.1 1.0 C23 A:I0D201 4.5 29.8 1.0 O A:HOH359 4.5 29.2 1.0 N29 A:I0D201 4.5 29.0 1.0 O A:HOH354 4.5 24.6 1.0 CG A:PHE45 4.6 24.7 1.0 CD2 A:TYR106 4.7 27.2 1.0 N A:PHE45 4.8 22.0 1.0 CA A:PHE44 4.8 21.8 1.0 CE2 A:PHE45 4.9 26.4 1.0 CE1 A:TYR106 4.9 27.8 1.0 CB A:ALA96 5.0 23.6 1.0 CA A:PHE45 5.0 22.5 1.0

Chlorine binding site 2 out of 2 in the Bromodomain of Human BRD9 with 4-Chloro-2-Methyl-5-((2-Methyl-1,2,3,4- Tetrahydroisoquinolin-5-Yl)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 2 of Bromodomain of Human BRD9 with 4-Chloro-2-Methyl-5-((2-Methyl-1,2,3,4- Tetrahydroisoquinolin-5-Yl)Amino)Pyridazin-3(2H)-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:46.8 occ:1.00 CL3 A:I0D202 0.0 46.8 1.0 C37 A:I0D202 1.7 46.2 1.0 C26 A:I0D202 2.7 44.1 1.0 C35 A:I0D202 2.7 43.7 1.0 O36 A:I0D202 3.0 44.2 1.0 N24 A:I0D202 3.0 44.2 1.0 O A:MET121 3.2 46.1 1.0 C A:MET121 3.6 41.7 1.0 O A:HOH353 3.6 58.8 1.0 CB A:SER122 3.7 47.5 1.0 CZ A:PHE32 3.7 28.7 1.0 N30 A:I0D202 3.9 42.0 1.0 OG A:SER122 4.0 45.2 1.0 C27 A:I0D202 4.0 43.3 1.0 N A:SER122 4.2 38.7 1.0 O A:HOH441 4.2 54.4 1.0 CA A:MET121 4.3 34.2 1.0 C23 A:I0D202 4.4 44.2 1.0 CA A:SER122 4.5 46.6 1.0 N29 A:I0D202 4.5 43.8 1.0 CE2 A:PHE32 4.6 26.9 1.0 CE1 A:PHE32 4.6 26.7 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