Fluorine in PDB 5qxt: Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with JKH47

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with JKH47:
3.6.1.3;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with JKH47, PDB code: 5qxt was solved by M.Snee, R.Talon, D.Fowley, P.Collins, A.Nelson, C.H.Arrowsmith, C.Bountra, A.Edwards, F.Von-Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.81 / 1.55
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	80.196, 80.196, 139.066, 90.00, 90.00, 120.00
R / Rfree (%)	16.5 / 17.6

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with JKH47 (pdb code 5qxt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with JKH47, PDB code: 5qxt:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with JKH47


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with JKH47 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:57.2 occ:0.48 F07 A:RJ71201 0.0 57.2 0.5 C06 A:RJ71201 1.4 54.5 0.5 C08 A:RJ71201 2.4 51.8 0.5 C04 A:RJ71201 2.4 56.0 0.5 C10 A:RJ71201 2.8 51.2 0.5 C15 A:RJ71201 3.0 51.8 0.5 O03 A:RJ71201 3.0 57.8 0.5 O05 A:RJ71201 3.3 54.8 0.5 O09 A:RJ71201 3.5 47.5 0.5 C11 A:RJ71201 3.8 50.0 0.5 O A:HOH1301 3.9 44.0 0.5 N14 A:RJ71201 4.0 50.8 0.5 OG A:SER1036 4.3 19.4 1.0 C02 A:RJ71201 4.4 57.5 0.5 O A:HOH1385 4.4 24.3 1.0 C12 A:RJ71201 4.7 50.6 0.5 C13 A:RJ71201 4.8 51.5 0.5

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with JKH47


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of ATAD2 in Complex with JKH47 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:40.6 occ:0.48 F07 A:RJ71202 0.0 40.6 0.5 C06 A:RJ71202 1.4 39.5 0.5 C04 A:RJ71202 2.4 42.9 0.5 C08 A:RJ71202 2.4 35.4 0.5 O05 A:RJ71202 2.6 44.5 0.5 O1 A:EDO1207 2.7 76.2 0.5 O09 A:RJ71202 3.0 32.6 0.5 NE2 A:HIS998 3.4 24.4 1.0 CD2 A:HIS998 3.5 18.1 1.0 O03 A:RJ71202 3.7 44.7 0.5 C10 A:RJ71202 3.7 32.9 0.5 C1 A:EDO1207 4.0 77.1 0.5 C11 A:RJ71202 4.2 31.3 0.5 CG2 A:ILE1002 4.2 19.5 1.0 C02 A:RJ71202 4.6 44.6 0.5 CE1 A:HIS998 4.8 20.0 1.0 CG A:HIS998 4.8 19.1 1.0 C15 A:RJ71202 4.9 32.4 0.5

M.Snee, R.Talon, D.Fowley, P.Collins, A.Nelson, C.H.Arrowsmith, C.Bountra, A.Edwards, F.Von-Delft. Pandda Analysis Group Deposition - Bromodomain of Human ATAD2 Fragment Screening To Be Published.