Fluorine in PDB 4uiv: Bromodomain of Human BRD9 with N-(1,1-Dioxo-1-Thian-4-Yl)-5- Methyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2- C-Pyridine-2-Carboximidamide

The structure of Bromodomain of Human BRD9 with N-(1,1-Dioxo-1-Thian-4-Yl)-5- Methyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2- C-Pyridine-2-Carboximidamide, PDB code: 4uiv 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)	28.22 / 1.72
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	24.682, 33.836, 39.542, 68.09, 73.70, 73.35
R / Rfree (%)	13.855 / 17.337

The binding sites of Fluorine atom in the Bromodomain of Human BRD9 with N-(1,1-Dioxo-1-Thian-4-Yl)-5- Methyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2- C-Pyridine-2-Carboximidamide (pdb code 4uiv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Bromodomain of Human BRD9 with N-(1,1-Dioxo-1-Thian-4-Yl)-5- Methyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2- C-Pyridine-2-Carboximidamide, PDB code: 4uiv:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Bromodomain of Human BRD9 with N-(1,1-Dioxo-1-Thian-4-Yl)-5- Methyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2- C-Pyridine-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Bromodomain of Human BRD9 with N-(1,1-Dioxo-1-Thian-4-Yl)-5- Methyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2- C-Pyridine-2-Carboximidamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1124 b:21.9 occ:1.00 F20 A:XZB1124 0.0 21.9 1.0 C19 A:XZB1124 1.3 22.1 1.0 F21 A:XZB1124 2.1 21.7 1.0 F22 A:XZB1124 2.2 24.6 1.0 C16 A:XZB1124 2.4 17.9 1.0 C17 A:XZB1124 2.9 17.5 1.0 OH A:TYR106 3.4 18.5 1.0 CD1 A:ILE53 3.5 16.4 0.5 C14 A:XZB1124 3.5 16.2 1.0 O A:HOH2107 3.6 33.5 1.0 CG1 A:ILE53 3.6 14.9 0.5 O A:HOH2184 3.8 27.7 1.0 C09 A:XZB1124 4.3 15.5 1.0 S24 A:XZB1124 4.5 15.4 1.0 CZ A:TYR106 4.6 18.9 1.0 C12 A:XZB1124 4.7 17.2 1.0 O A:HOH2185 4.7 37.2 1.0 O A:HOH2048 4.8 42.4 1.0 C10 A:XZB1124 5.0 17.3 1.0

Fluorine binding site 2 out of 3 in the Bromodomain of Human BRD9 with N-(1,1-Dioxo-1-Thian-4-Yl)-5- Methyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2- C-Pyridine-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Bromodomain of Human BRD9 with N-(1,1-Dioxo-1-Thian-4-Yl)-5- Methyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2- C-Pyridine-2-Carboximidamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1124 b:21.7 occ:1.00 F21 A:XZB1124 0.0 21.7 1.0 C19 A:XZB1124 1.3 22.1 1.0 F20 A:XZB1124 2.1 21.9 1.0 F22 A:XZB1124 2.1 24.6 1.0 C16 A:XZB1124 2.3 17.9 1.0 C17 A:XZB1124 3.0 17.5 1.0 OH A:TYR106 3.3 18.5 1.0 C14 A:XZB1124 3.4 16.2 1.0 CE1 A:PHE44 3.4 12.6 1.0 O A:HOH2185 3.6 37.2 1.0 CD1 A:PHE44 3.9 11.9 1.0 C09 A:XZB1124 4.3 15.5 1.0 CZ A:TYR106 4.3 18.9 1.0 CE1 A:TYR106 4.4 17.7 1.0 CZ A:PHE44 4.5 13.4 1.0 C12 A:XZB1124 4.6 17.2 1.0 O A:HOH2061 4.7 22.8 1.0 C10 A:XZB1124 4.9 17.3 1.0 O A:HOH2184 5.0 27.7 1.0

Fluorine binding site 3 out of 3 in the Bromodomain of Human BRD9 with N-(1,1-Dioxo-1-Thian-4-Yl)-5- Methyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2- C-Pyridine-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Bromodomain of Human BRD9 with N-(1,1-Dioxo-1-Thian-4-Yl)-5- Methyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2- C-Pyridine-2-Carboximidamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1124 b:24.6 occ:1.00 F22 A:XZB1124 0.0 24.6 1.0 C19 A:XZB1124 1.3 22.1 1.0 F21 A:XZB1124 2.1 21.7 1.0 F20 A:XZB1124 2.2 21.9 1.0 C16 A:XZB1124 2.3 17.9 1.0 C14 A:XZB1124 2.7 16.2 1.0 C17 A:XZB1124 3.6 17.5 1.0 C12 A:XZB1124 4.1 17.2 1.0 CD1 A:ILE53 4.3 16.4 0.5 O A:HOH2061 4.4 22.8 1.0 CG1 A:ILE53 4.6 14.9 0.5 C09 A:XZB1124 4.8 15.5 1.0 C10 A:XZB1124 4.9 17.3 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