Fluorine in PDB 7fqz: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000203A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000203A:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000203A, PDB code: 7fqz was solved by T.Mehlman, J.Biel, S.M.Azeem, E.R.Nelson, S.Hossain, L.E.Dunnett, N.G.Paterson, A.Douangamath, R.Talon, D.Axford, H.Orins, F.Von Delft, D.A.Keedy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.82 / 2.09
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.55, 89.55, 106.45, 90, 90, 120
R / Rfree (%)	16.7 / 20.9

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000203A (pdb code 7fqz). 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 FMOMB000203A, PDB code: 7fqz:
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 FMOMB000203A


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 FMOMB000203A within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:35.1 occ:0.33 F1 A:WV0702 0.0 35.1 0.3 C6 A:WV0702 1.4 33.5 0.3 C5 A:WV0702 2.3 31.3 0.3 C7 A:WV0702 2.4 34.0 0.3 H5 A:WV0702 2.5 32.0 0.3 H6 A:WV0702 2.6 33.6 0.3 HB2 A:GLN78 2.9 36.5 0.3 O A:HOH882 3.1 41.9 0.3 HD3 A:PRO206 3.5 47.5 0.3 HD22 A:LEU233 3.5 39.7 0.3 O A:GLN78 3.5 40.2 0.3 HH11 A:ARG79 3.6 38.2 1.0 C8 A:WV0702 3.6 33.2 0.3 C4 A:WV0702 3.6 31.9 0.3 O A:ALA77 3.7 38.0 0.3 CB A:GLN78 3.8 36.4 0.3 HB3 A:GLN78 3.9 36.5 0.3 HG3 A:PRO206 4.0 48.4 0.3 C3 A:WV0702 4.1 33.7 0.3 HD3 A:ARG79 4.1 42.1 1.0 NH1 A:ARG79 4.2 38.5 1.0 C A:GLN78 4.2 39.0 0.3 HH12 A:ARG79 4.2 38.1 1.0 HD21 A:LEU233 4.3 39.7 0.3 CD2 A:LEU233 4.3 39.8 0.3 CD A:PRO206 4.4 47.4 0.3 H4 A:WV0702 4.4 32.2 0.3 CA A:GLN78 4.6 38.0 0.3 CG A:PRO206 4.6 48.9 0.3 OE1 A:GLN78 4.6 35.4 0.3 HD23 A:LEU233 4.7 39.7 0.3 HD2 A:PRO206 4.7 47.5 0.3 HB3 A:PRO206 4.7 48.1 0.3 C A:ALA77 4.8 37.6 0.3 HE3 A:LYS237 4.8 35.4 0.2 CG A:GLN78 4.8 35.2 0.3 HD12 A:LEU233 4.8 40.4 0.3 HE2 A:LYS237 4.8 35.4 0.2 HE2 A:LYS237 4.9 36.1 0.1 HE3 A:LYS237 4.9 36.1 0.1 CD A:GLN78 4.9 36.0 0.3 C1 A:WV0702 4.9 33.5 0.3 HG3 A:GLN78 4.9 35.7 0.3

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with FMOMB000203A


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 FMOMB000203A within 5.0Å range: probe atom residue distance (Å) B Occ A:F703 b:47.8 occ:0.15 F1 A:WV0703 0.0 47.8 0.1 C6 A:WV0703 1.4 47.1 0.1 C7 A:WV0703 2.3 47.9 0.1 C5 A:WV0703 2.4 46.5 0.1 H5 A:WV0703 2.5 46.9 0.1 H6 A:WV0703 2.5 47.6 0.1 HD13 A:LEU172 3.0 46.5 1.0 HD12 A:LEU172 3.1 46.6 1.0 HB2 A:SER201 3.3 39.9 0.3 O A:HOH928 3.5 48.9 0.3 CD1 A:LEU172 3.5 47.3 1.0 HD22 A:LEU172 3.6 48.5 1.0 C8 A:WV0703 3.6 47.9 0.1 C4 A:WV0703 3.6 47.5 0.1 HD21 A:LEU172 3.7 48.5 1.0 HA A:SER201 3.9 39.3 0.3 CD2 A:LEU172 4.0 50.1 1.0 C3 A:WV0703 4.1 47.2 0.1 CB A:SER201 4.2 40.6 0.3 HD11 A:LEU172 4.3 46.6 1.0 HB3 A:SER201 4.4 39.9 0.3 O A:HOH955 4.4 47.5 0.2 H4 A:WV0703 4.4 47.2 0.1 CG A:LEU172 4.4 45.2 1.0 O A:HOH955 4.4 47.2 0.1 HZ A:PHE174 4.4 40.0 1.0 CA A:SER201 4.5 39.0 0.3 HH21 A:ARG105 4.6 52.7 0.3 HG12 A:VAL155 4.6 42.9 0.3 HE2 A:LYS197 4.8 47.9 0.2 HH22 A:ARG105 4.9 52.7 0.3 HD23 A:LEU172 4.9 48.5 1.0 C1 A:WV0703 4.9 48.8 0.1 NH2 A:ARG105 4.9 53.4 0.3

T.Mehlman, J.Biel, S.M.Azeem, E.R.Nelson, S.Hossain, L.E.Dunnett, N.G.Paterson, A.Douangamath, R.Talon, D.Axford, H.Orins, F.Von Delft, D.A.Keedy. Pandda Analysis Group Deposition To Be Published.