Fluorine in PDB 5qen: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000955B

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000955B:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000955B, PDB code: 5qen was solved by D.A.Keedy, Z.B.Hill, J.T.Biel, E.Kang, T.J.Rettenmaier, J.Brandao-Neto, F.Von Delft, J.A.Wells, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.03 / 1.78
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.050, 90.050, 106.788, 90.00, 90.00, 120.00
R / Rfree (%)	18 / 20.9

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000955B (pdb code 5qen). 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 COMPOUND_FMSOA000955B, PDB code: 5qen:
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 COMPOUND_FMSOA000955B


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 COMPOUND_FMSOA000955B within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:26.1 occ:0.13 F14 A:JLD401 0.0 26.1 0.1 F14 A:JLD401 0.0 26.1 0.1 C13 A:JLD401 1.3 24.6 0.1 C13 A:JLD401 1.3 24.6 0.1 C12 A:JLD401 2.4 28.9 0.1 C12 A:JLD401 2.4 28.9 0.1 C15 A:JLD401 2.4 24.9 0.1 C15 A:JLD401 2.4 24.9 0.1 H121 A:JLD401 2.7 34.7 0.1 H121 A:JLD401 2.7 34.7 0.1 H151 A:JLD401 2.7 29.8 0.1 H151 A:JLD401 2.7 29.8 0.1 C11 A:JLD401 3.6 45.5 0.1 C11 A:JLD401 3.6 45.5 0.1 C16 A:JLD401 3.6 25.2 0.1 C16 A:JLD401 3.6 25.2 0.1 C10 A:JLD401 4.2 43.6 0.1 C10 A:JLD401 4.2 43.6 0.1 H161 A:JLD401 4.5 30.3 0.1 H161 A:JLD401 4.5 30.3 0.1 H111 A:JLD401 4.5 54.6 0.1 H111 A:JLD401 4.5 54.6 0.1

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000955B


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 COMPOUND_FMSOA000955B within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:26.1 occ:0.13 F14 A:JLD401 0.0 26.1 0.1 F14 A:JLD401 0.0 26.1 0.1 C13 A:JLD401 1.3 24.6 0.1 C13 A:JLD401 1.3 24.6 0.1 C12 A:JLD401 2.4 28.9 0.1 C12 A:JLD401 2.4 28.9 0.1 C15 A:JLD401 2.4 24.9 0.1 C15 A:JLD401 2.4 24.9 0.1 H121 A:JLD401 2.7 34.7 0.1 H121 A:JLD401 2.7 34.7 0.1 H151 A:JLD401 2.7 29.8 0.1 H151 A:JLD401 2.7 29.8 0.1 C11 A:JLD401 3.6 45.5 0.1 C11 A:JLD401 3.6 45.5 0.1 C16 A:JLD401 3.6 25.2 0.1 C16 A:JLD401 3.6 25.2 0.1 C10 A:JLD401 4.2 43.6 0.1 C10 A:JLD401 4.2 43.6 0.1 H161 A:JLD401 4.5 30.3 0.1 H161 A:JLD401 4.5 30.3 0.1 H111 A:JLD401 4.5 54.6 0.1 H111 A:JLD401 4.5 54.6 0.1

D.A.Keedy, Z.B.Hill, J.T.Biel, E.Kang, T.J.Rettenmaier, J.Brandao-Neto, N.M.Pearce, F.Von Delft, J.A.Wells, J.S.Fraser. An Expanded Allosteric Network in PTP1B By Multitemperature Crystallography, Fragment Screening, and Covalent Tethering. Elife V. 7 2018.
ISSN: ESSN 2050-084X
PubMed: 29877794
DOI: 10.7554/ELIFE.36307