Fluorine in PDB 5r4w: Xchem Fragment Screen -- Crystal Structure of the Bromodomain of the Human ATAD2 in Complex with N13501A

All present enzymatic activity of Xchem Fragment Screen -- Crystal Structure of the Bromodomain of the Human ATAD2 in Complex with N13501A:
3.6.1.3;

The structure of Xchem Fragment Screen -- Crystal Structure of the Bromodomain of the Human ATAD2 in Complex with N13501A, PDB code: 5r4w was solved by R.Talon, T.Krojer, M.Fairhead, R.Sethi, A.R.Bradley, A.Aimon, P.Collins, J.Brandao-Neto, A.Douangamath, N.Wright, E.Maclean, R.Zhang, A.Dias, P.E.Brennan, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.40 / 1.47
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.470, 80.470, 139.310, 90.00, 90.00, 120.00
R / Rfree (%)	12.8 / 16.1

The binding sites of Fluorine atom in the Xchem Fragment Screen -- Crystal Structure of the Bromodomain of the Human ATAD2 in Complex with N13501A (pdb code 5r4w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Xchem Fragment Screen -- Crystal Structure of the Bromodomain of the Human ATAD2 in Complex with N13501A, PDB code: 5r4w:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Xchem Fragment Screen -- Crystal Structure of the Bromodomain of the Human ATAD2 in Complex with N13501A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Xchem Fragment Screen -- Crystal Structure of the Bromodomain of the Human ATAD2 in Complex with N13501A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:0.4 occ:1.00 F A:RWP1201 0.0 0.4 1.0 C9 A:RWP1201 1.4 0.5 1.0 F2 A:RWP1201 2.1 0.3 1.0 F1 A:RWP1201 2.2 0.6 1.0 C8 A:RWP1201 2.5 0.8 1.0 N A:RWP1201 2.9 74.5 1.0 O1 A:RWP1201 3.5 99.7 1.0 O A:GLU1017 3.7 60.7 1.0 CG2 A:VAL1018 4.1 58.6 1.0 C5 A:RWP1201 4.3 70.8 1.0 C A:GLU1017 4.7 75.2 1.0 CG1 A:VAL1018 4.7 48.0 1.0 CB A:VAL1018 4.8 51.7 1.0 CA A:VAL1018 5.0 54.7 1.0 C4 A:RWP1201 5.0 58.0 1.0

Fluorine binding site 2 out of 3 in the Xchem Fragment Screen -- Crystal Structure of the Bromodomain of the Human ATAD2 in Complex with N13501A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Xchem Fragment Screen -- Crystal Structure of the Bromodomain of the Human ATAD2 in Complex with N13501A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:0.6 occ:1.00 F1 A:RWP1201 0.0 0.6 1.0 C9 A:RWP1201 1.4 0.5 1.0 F A:RWP1201 2.2 0.4 1.0 F2 A:RWP1201 2.2 0.3 1.0 C8 A:RWP1201 2.5 0.8 1.0 O1 A:RWP1201 2.8 99.7 1.0 N A:RWP1201 3.7 74.5 1.0 O A:GLU1017 4.1 60.7 1.0 CB A:GLU1017 4.8 78.0 1.0 C A:GLU1017 4.9 75.2 1.0 CG2 A:VAL1018 4.9 58.6 1.0

Fluorine binding site 3 out of 3 in the Xchem Fragment Screen -- Crystal Structure of the Bromodomain of the Human ATAD2 in Complex with N13501A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Xchem Fragment Screen -- Crystal Structure of the Bromodomain of the Human ATAD2 in Complex with N13501A within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:0.3 occ:1.00 F2 A:RWP1201 0.0 0.3 1.0 C9 A:RWP1201 1.4 0.5 1.0 F A:RWP1201 2.1 0.4 1.0 F1 A:RWP1201 2.2 0.6 1.0 C8 A:RWP1201 2.5 0.8 1.0 N A:RWP1201 3.1 74.5 1.0 O1 A:RWP1201 3.3 99.7 1.0 C5 A:RWP1201 4.5 70.8 1.0

R.Talon, T.Krojer, M.Fairhead, R.Sethi, A.R.Bradley, A.Aimon, P.Collins, J.Brandao-Neto, A.Douangamath, N.Wright, E.Maclean, R.Zhang, A.Dias, P.E.Brennan, C.Bountra, C.H.Arrowsmith, A.Edwards, F.Von Delft. Xchem Fragment Screen To Be Published.