Fluorine in PDB 5rx9: INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z54226095

All present enzymatic activity of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z54226095:
3.1.3.36; 3.1.3.56; 3.1.3.86;

The structure of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z54226095, PDB code: 5rx9 was solved by W.J.Bradshaw, J.A.Newman, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, O.Gileadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.21 / 1.29
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.577, 79.455, 89.365, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 19.9

The binding sites of Fluorine atom in the INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z54226095 (pdb code 5rx9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z54226095, PDB code: 5rx9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z54226095


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z54226095 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:32.6 occ:0.55 F01 A:WLJ901 0.0 32.6 0.6 C02 A:WLJ901 1.4 33.2 0.6 C03 A:WLJ901 2.4 33.6 0.6 C08 A:WLJ901 2.4 34.1 0.6 C09 A:WLJ901 2.9 33.8 0.6 O10 A:WLJ901 3.2 32.9 0.6 C04 A:WLJ901 3.6 33.3 0.6 C06 A:WLJ901 3.6 34.8 0.6 N11 A:WLJ901 4.0 32.7 0.6 C05 A:WLJ901 4.1 33.8 0.6 C12 A:WLJ901 4.5 31.6 0.6 F07 A:WLJ901 4.8 36.0 0.6 C14 A:WLJ901 4.8 30.7 0.6 C17 A:WLJ901 5.0 32.2 0.6

Fluorine binding site 2 out of 2 in the INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z54226095


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of INPP5D Pandda Analysis Group Deposition -- Crystal Structure of the Phosphatase and C2 Domains of SHIP1 in Complex with Z54226095 within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:36.0 occ:0.55 F07 A:WLJ901 0.0 36.0 0.6 C06 A:WLJ901 1.4 34.8 0.6 C08 A:WLJ901 2.4 34.1 0.6 C05 A:WLJ901 2.4 33.8 0.6 C09 A:WLJ901 2.8 33.8 0.6 C12 A:WLJ901 3.2 31.6 0.6 N11 A:WLJ901 3.2 32.7 0.6 O A:PHE632 3.2 17.1 1.0 O A:HOH1325 3.3 24.7 1.0 NH1 A:ARG623 3.3 18.6 0.6 OE2 A:GLU633 3.4 22.7 0.6 O10 A:WLJ901 3.6 32.9 0.6 C02 A:WLJ901 3.6 33.2 0.6 C04 A:WLJ901 3.6 33.3 0.6 CD A:GLU633 3.9 20.0 0.6 OE1 A:GLU633 4.0 23.1 0.6 C03 A:WLJ901 4.1 33.6 0.6 O A:HOH1092 4.2 11.7 0.2 C A:PHE632 4.3 13.6 1.0 C17 A:WLJ901 4.4 32.2 0.6 CZ A:ARG623 4.6 17.9 0.6 CA A:GLU633 4.6 13.6 0.6 C13 A:WLJ901 4.7 30.5 0.6 F01 A:WLJ901 4.8 32.6 0.6 N A:GLU633 4.9 13.3 0.6

W.J.Bradshaw, J.A.Newman, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, O.Gileadi. INPP5D Pandda Analysis Group Deposition To Be Published.