Fluorine in PDB 7gsc: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOPL000729A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOPL000729A:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOPL000729A, PDB code: 7gsc was solved by T.Mehlman, H.M.Ginn, D.A.Keedy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.69 / 1.69
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.603, 89.603, 106.375, 90, 90, 120
R / Rfree (%)	19.3 / 22.8

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOPL000729A (pdb code 7gsc). 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 PTP1B in Complex with FMOPL000729A, PDB code: 7gsc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOPL000729A


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 PTP1B in Complex with FMOPL000729A within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:57.7 occ:0.48 F01 A:WLJ402 0.0 57.7 0.5 C02 A:WLJ402 1.3 58.7 0.5 C03 A:WLJ402 2.3 57.4 0.5 C08 A:WLJ402 2.4 56.8 0.5 H7 A:WLJ402 2.5 57.8 0.5 H10 A:WLJ402 2.8 46.9 0.5 C09 A:WLJ402 3.1 56.7 0.5 H11 A:WLJ402 3.3 46.9 0.5 C12 A:WLJ402 3.4 46.8 0.5 HB3 A:GLU276 3.4 43.2 0.5 C04 A:WLJ402 3.6 58.2 0.5 N11 A:WLJ402 3.6 50.8 0.5 C06 A:WLJ402 3.6 57.5 0.5 O A:GLU276 3.9 47.8 0.5 O10 A:WLJ402 4.0 58.4 0.5 HB2 A:PHE280 4.0 48.2 0.5 C05 A:WLJ402 4.1 56.5 0.5 HG2 A:GLU276 4.2 44.9 0.5 CB A:GLU276 4.3 42.9 0.5 HD2 A:LYS279 4.4 58.6 0.5 H8 A:WLJ402 4.4 57.5 0.5 HG3 A:LYS279 4.6 54.9 0.5 H4 A:WLJ402 4.6 44.8 0.5 HA A:GLU276 4.6 41.3 0.5 CG A:GLU276 4.6 45.8 0.5 HG3 A:GLU276 4.7 44.8 0.5 C A:GLU276 4.7 41.7 0.5 F07 A:WLJ402 4.8 55.1 0.5 C13 A:WLJ402 4.8 43.5 0.5 CA A:GLU276 4.8 41.1 0.5 C17 A:WLJ402 4.9 49.9 0.5 H5 A:WLJ402 4.9 49.3 0.5 CB A:PHE280 5.0 48.5 0.5

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOPL000729A


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 PTP1B in Complex with FMOPL000729A within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:55.1 occ:0.48 F07 A:WLJ402 0.0 55.1 0.5 C06 A:WLJ402 1.3 57.5 0.5 C05 A:WLJ402 2.3 56.5 0.5 C08 A:WLJ402 2.4 56.8 0.5 HB2 A:ALA189 2.4 41.0 0.5 H9 A:WLJ402 2.6 57.1 0.5 C09 A:WLJ402 2.9 56.7 0.5 O10 A:WLJ402 3.0 58.4 0.5 HG A:SER187 3.2 36.5 0.5 CB A:ALA189 3.3 42.2 0.5 HB1 A:ALA189 3.4 41.0 0.5 C04 A:WLJ402 3.6 58.2 0.5 C02 A:WLJ402 3.6 58.7 0.5 HB3 A:ALA189 3.6 41.0 0.5 H11 A:WLJ402 3.8 46.9 0.5 OG A:SER187 3.8 40.6 0.5 N11 A:WLJ402 3.9 50.8 0.5 C03 A:WLJ402 4.1 57.4 0.5 HA A:ALA189 4.4 38.0 0.5 CA A:ALA189 4.4 38.3 0.5 H A:ALA189 4.5 37.1 0.5 C12 A:WLJ402 4.5 46.8 0.5 H8 A:WLJ402 4.5 57.5 0.5 HD2 A:PRO188 4.6 41.0 0.5 H6 A:WLJ402 4.7 49.3 0.5 F01 A:WLJ402 4.8 57.7 0.5 N A:ALA189 4.8 37.0 0.5 HB2 A:SER187 4.9 41.6 0.5 C17 A:WLJ402 4.9 49.9 0.5 CB A:SER187 5.0 42.1 0.5

T.Mehlman, H.M.Ginn, D.A.Keedy. Pandda Analysis Group Deposition To Be Published.