Fluorine in PDB 4uiw: Bromodomain of Human BRD9 with N-(1,1-Dioxo-1-Thian-4-Yl)-5- Ethyl-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- Ethyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2-C- Pyridine-2-Carboximidamide, PDB code: 4uiw 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)	31.00 / 1.73
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	24.689, 33.918, 39.578, 68.84, 73.76, 73.83
R / Rfree (%)	13.47 / 17.951

The binding sites of Fluorine atom in the Bromodomain of Human BRD9 with N-(1,1-Dioxo-1-Thian-4-Yl)-5- Ethyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2-C- Pyridine-2-Carboximidamide (pdb code 4uiw). 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- Ethyl-4-Oxo-7-3-(Trifluoromethyl)Phenyl-4H,5H-Thieno-3,2-C- Pyridine-2-Carboximidamide, PDB code: 4uiw:
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- Ethyl-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- Ethyl-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:27.5 occ:1.00 F23 A:H1B1124 0.0 27.5 1.0 C22 A:H1B1124 1.3 27.1 1.0 F25 A:H1B1124 2.1 24.4 1.0 F24 A:H1B1124 2.2 26.9 1.0 C19 A:H1B1124 2.4 20.9 1.0 C17 A:H1B1124 2.7 20.0 1.0 C20 A:H1B1124 3.6 19.0 1.0 C15 A:H1B1124 4.1 21.0 1.0 CD1 A:ILE53 4.3 18.2 0.5 O A:HOH2064 4.6 18.6 1.0 CG1 A:ILE53 4.6 16.1 0.5 C12 A:H1B1124 4.8 19.9 1.0 O A:HOH2034 4.9 40.4 1.0 C13 A:H1B1124 5.0 22.6 1.0 OH A:TYR106 5.0 20.3 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- Ethyl-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- Ethyl-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:26.9 occ:1.00 F24 A:H1B1124 0.0 26.9 1.0 C22 A:H1B1124 1.3 27.1 1.0 F25 A:H1B1124 2.1 24.4 1.0 F23 A:H1B1124 2.2 27.5 1.0 C19 A:H1B1124 2.4 20.9 1.0 C20 A:H1B1124 2.9 19.0 1.0 OH A:TYR106 3.3 20.3 1.0 C17 A:H1B1124 3.5 20.0 1.0 CD1 A:ILE53 3.6 18.2 0.5 CG1 A:ILE53 3.7 16.1 0.5 O A:HOH2198 3.8 29.3 1.0 C12 A:H1B1124 4.2 19.9 1.0 O A:HOH2199 4.4 34.5 1.0 S27 A:H1B1124 4.5 18.8 1.0 CZ A:TYR106 4.6 20.0 1.0 C15 A:H1B1124 4.7 21.0 1.0 C13 A:H1B1124 5.0 22.6 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- Ethyl-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- Ethyl-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:24.4 occ:1.00 F25 A:H1B1124 0.0 24.4 1.0 C22 A:H1B1124 1.3 27.1 1.0 F24 A:H1B1124 2.1 26.9 1.0 F23 A:H1B1124 2.1 27.5 1.0 C19 A:H1B1124 2.3 20.9 1.0 C20 A:H1B1124 3.0 19.0 1.0 OH A:TYR106 3.3 20.3 1.0 C17 A:H1B1124 3.4 20.0 1.0 CE1 A:PHE44 3.5 15.6 1.0 O A:HOH2199 3.5 34.5 1.0 CD1 A:PHE44 3.9 13.9 1.0 O A:HOH2034 4.1 40.4 1.0 C12 A:H1B1124 4.3 19.9 1.0 CZ A:TYR106 4.3 20.0 1.0 CE1 A:TYR106 4.4 19.5 1.0 C15 A:H1B1124 4.5 21.0 1.0 CZ A:PHE44 4.5 16.6 1.0 O A:HOH2064 4.6 18.6 1.0 C13 A:H1B1124 4.9 22.6 1.0 O A:HOH2198 5.0 29.3 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