Calcium in PDB 4uix: N-Terminal Bromodomain of Human BRD4 with 7-(3,4- Dimethoxyphenyl)-N-(1,1-Dioxo-1-Thian-4-Yl)-5-Methyl-4-Oxo- 4H,5H-Thieno-3,2-C-Pyridine-2-Carboxamide

The structure of N-Terminal Bromodomain of Human BRD4 with 7-(3,4- Dimethoxyphenyl)-N-(1,1-Dioxo-1-Thian-4-Yl)-5-Methyl-4-Oxo- 4H,5H-Thieno-3,2-C-Pyridine-2-Carboxamide, PDB code: 4uix was solved by C.Chung, N.T.Theodoulou, P.Bamborough, P.G.Humphreys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.23 / 1.58
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.640, 44.670, 77.550, 90.00, 90.09, 90.00
R / Rfree (%)	19.993 / 23.788

The binding sites of Calcium atom in the N-Terminal Bromodomain of Human BRD4 with 7-(3,4- Dimethoxyphenyl)-N-(1,1-Dioxo-1-Thian-4-Yl)-5-Methyl-4-Oxo- 4H,5H-Thieno-3,2-C-Pyridine-2-Carboxamide (pdb code 4uix). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the N-Terminal Bromodomain of Human BRD4 with 7-(3,4- Dimethoxyphenyl)-N-(1,1-Dioxo-1-Thian-4-Yl)-5-Methyl-4-Oxo- 4H,5H-Thieno-3,2-C-Pyridine-2-Carboxamide, PDB code: 4uix:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the N-Terminal Bromodomain of Human BRD4 with 7-(3,4- Dimethoxyphenyl)-N-(1,1-Dioxo-1-Thian-4-Yl)-5-Methyl-4-Oxo- 4H,5H-Thieno-3,2-C-Pyridine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of N-Terminal Bromodomain of Human BRD4 with 7-(3,4- Dimethoxyphenyl)-N-(1,1-Dioxo-1-Thian-4-Yl)-5-Methyl-4-Oxo- 4H,5H-Thieno-3,2-C-Pyridine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1169 b:23.5 occ:1.00 O A:HOH2167 2.3 30.4 1.0 O2 A:EDO1170 2.4 24.1 1.0 O A:HOH2147 2.4 24.6 1.0 O A:HOH2148 2.5 24.5 1.0 O A:HOH2145 2.5 29.7 1.0 OD2 A:ASP145 2.5 24.0 1.0 OD1 A:ASP145 2.5 22.6 1.0 O1 A:EDO1170 2.5 25.5 1.0 CG A:ASP145 2.9 23.1 1.0 C2 A:EDO1170 3.5 25.1 1.0 C1 A:EDO1170 3.5 25.9 1.0 CB A:ASP145 4.4 21.6 1.0 OD1 A:ASP144 4.4 24.3 1.0 OD2 A:ASP144 4.5 22.9 1.0 O A:HOH2168 4.7 33.8 1.0 O A:HOH2097 4.8 27.2 1.0 CG A:ASP144 4.8 21.9 1.0

Calcium binding site 2 out of 2 in the N-Terminal Bromodomain of Human BRD4 with 7-(3,4- Dimethoxyphenyl)-N-(1,1-Dioxo-1-Thian-4-Yl)-5-Methyl-4-Oxo- 4H,5H-Thieno-3,2-C-Pyridine-2-Carboxamide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of N-Terminal Bromodomain of Human BRD4 with 7-(3,4- Dimethoxyphenyl)-N-(1,1-Dioxo-1-Thian-4-Yl)-5-Methyl-4-Oxo- 4H,5H-Thieno-3,2-C-Pyridine-2-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1168 b:26.5 occ:1.00 O B:HOH2134 2.4 27.3 1.0 O B:HOH2133 2.4 29.4 1.0 O B:HOH2131 2.4 27.9 1.0 O2 B:EDO1169 2.5 31.3 1.0 OD1 B:ASP145 2.5 29.5 1.0 O B:HOH2146 2.5 37.4 1.0 OD2 B:ASP145 2.5 29.1 1.0 O1 B:EDO1169 2.5 32.2 1.0 CG B:ASP145 2.8 26.3 1.0 C2 B:EDO1169 3.4 30.4 1.0 C1 B:EDO1169 3.5 31.6 1.0 OD1 B:ASP144 4.3 24.5 1.0 OD2 B:ASP144 4.3 21.6 1.0 CB B:ASP145 4.3 22.1 1.0 O B:HOH2135 4.5 43.9 1.0 CG B:ASP144 4.7 22.8 1.0 N B:ASP145 5.0 21.7 1.0

N.H.Theodoulou, P.Bamborough, A.J.Bannister, I.Becher, R.A.Bit, K.H.Che, C.Chung, A.Dittmann, G.Drewes, D.H.Drewry, L.Gordon, P.Grandi, M.Leveridge, M.Lindon, A.Michon, J.Molnar, S.C.Robson, N.C.O.Tomkinson, T.Kouzarides, R.K.Prinjha, P.G.Humphreys. The Discovery of I-BRD9, A Selective Cell Active Chemical Probe For Bromodomain Containing Protein 9 Inhibition. J.Med.Chem. 2015.
ISSN: ESSN 1520-4804
PubMed: 25856009
DOI: 10.1021/ACS.JMEDCHEM.5B00256