Bromine in PDB 5mlj: Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One

All present enzymatic activity of Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One:
2.3.1.48;

The structure of Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One, PDB code: 5mlj 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)	38.84 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.630, 74.000, 76.310, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 21.1

The binding sites of Bromine atom in the Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One (pdb code 5mlj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One, PDB code: 5mlj:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br902 b:15.0 occ:1.00 BR A:9ST902 0.0 15.0 1.0 C43 A:9ST902 1.9 13.3 1.0 C41 A:9ST902 2.8 12.8 1.0 C32 A:9ST902 2.8 13.5 1.0 O42 A:9ST902 3.0 12.8 1.0 N30 A:9ST902 3.1 13.4 1.0 O A:PRO752 3.4 9.7 1.0 CE1 A:PHE753 3.5 9.1 1.0 CD1 A:PHE753 3.6 9.2 1.0 CB A:PRO752 3.8 9.9 1.0 O A:HOH1062 3.9 11.5 1.0 C A:PRO752 4.0 9.8 1.0 O A:HOH1013 4.0 9.4 1.0 N36 A:9ST902 4.1 12.8 1.0 C33 A:9ST902 4.1 13.2 1.0 CG A:TYR814 4.3 15.2 1.0 CD1 A:TYR814 4.4 15.6 1.0 O A:HOH1069 4.4 10.4 1.0 CZ A:PHE753 4.5 9.2 1.0 CA A:PRO752 4.5 9.9 1.0 CD2 A:TYR814 4.5 16.0 1.0 CG2 A:VAL757 4.6 12.9 1.0 C09 A:9ST902 4.6 13.4 1.0 O A:HOH1070 4.6 11.4 1.0 CB A:TYR814 4.6 14.1 1.0 N35 A:9ST902 4.6 13.2 1.0 CG A:PHE753 4.7 9.5 1.0 SG A:CYS804 4.7 10.4 1.0 CE1 A:TYR814 4.8 16.8 1.0 N A:PHE753 4.8 9.7 1.0 CE2 A:TYR814 4.8 16.9 1.0 ND2 A:ASN808 4.9 11.7 1.0 CZ A:TYR814 5.0 17.5 1.0 CA A:PHE753 5.0 9.8 1.0

Bromine binding site 2 out of 2 in the Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Bromodomain of Human GCN5 with 4-Bromo-2-Methyl-5-(((3R,5R)-1-Methyl- 5-Phenylpiperidin-3-Yl)Amino)Pyridazin-3(2H)-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Br902 b:19.9 occ:1.00 BR B:9ST902 0.0 19.9 1.0 C43 B:9ST902 1.9 18.3 1.0 C41 B:9ST902 2.8 17.5 1.0 C32 B:9ST902 2.8 18.3 1.0 O42 B:9ST902 3.0 17.3 1.0 N30 B:9ST902 3.1 19.2 1.0 O B:PRO752 3.3 15.2 1.0 CE1 B:PHE753 3.7 12.1 1.0 CD1 B:PHE753 3.7 12.5 1.0 O B:HOH1058 3.8 15.4 1.0 CB B:PRO752 3.8 14.7 1.0 C B:PRO752 3.9 14.9 1.0 O B:HOH1004 4.1 12.0 1.0 N36 B:9ST902 4.1 17.1 1.0 C33 B:9ST902 4.2 17.9 1.0 CG B:TYR814 4.3 15.7 1.0 CD1 B:TYR814 4.3 16.4 1.0 CA B:PRO752 4.4 15.0 1.0 O B:HOH1036 4.4 13.5 1.0 CD2 B:TYR814 4.6 16.4 1.0 C09 B:9ST902 4.6 19.6 1.0 CB B:TYR814 4.6 14.6 1.0 CG2 B:VAL757 4.6 16.9 1.0 CZ B:PHE753 4.6 12.1 1.0 O B:HOH1066 4.6 15.8 1.0 N35 B:9ST902 4.7 18.2 1.0 CG B:PHE753 4.7 12.6 1.0 CE1 B:TYR814 4.7 17.5 1.0 N B:PHE753 4.7 14.3 1.0 ND2 B:ASN808 4.8 11.1 1.0 SG B:CYS804 4.8 10.3 1.0 CA B:PHE753 4.9 14.1 1.0 CE2 B:TYR814 4.9 17.5 1.0 CZ B:TYR814 5.0 18.4 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