Fluorine in PDB 5qe3: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000449A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000449A:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000449A, PDB code: 5qe3 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)	45.02 / 1.74
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.044, 90.044, 106.604, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 22.4

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000449A (pdb code 5qe3). 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_FMOPL000449A, PDB code: 5qe3:
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_FMOPL000449A


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_FMOPL000449A within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:48.4 occ:0.17 F18 A:JH1401 0.0 48.4 0.2 F18 A:JH1401 0.1 48.4 0.2 C15 A:JH1401 1.3 51.3 0.2 C15 A:JH1401 1.3 51.5 0.2 C16 A:JH1401 2.3 36.7 0.2 C14 A:JH1401 2.3 40.2 0.2 C16 A:JH1401 2.4 36.5 0.2 C14 A:JH1401 2.4 40.3 0.2 H161 A:JH1401 2.7 44.0 0.2 HD21 A:LEU172 2.7 40.5 0.3 HD21 A:LEU172 2.7 40.5 0.3 H141 A:JH1401 2.7 48.2 0.2 H161 A:JH1401 2.7 43.9 0.2 H141 A:JH1401 2.7 48.3 0.2 HD21 A:LEU172 2.9 45.2 0.2 HD21 A:LEU172 2.9 45.2 0.2 HD13 A:LEU172 3.2 45.0 0.2 HD13 A:LEU172 3.2 45.0 0.2 HG12 A:VAL155 3.4 33.6 0.3 HG12 A:VAL155 3.4 33.6 0.3 HG2 A:GLN157 3.4 47.3 0.2 HG2 A:GLN157 3.4 47.3 0.2 HG2 A:GLN157 3.4 47.6 0.3 HG2 A:GLN157 3.4 47.6 0.3 HD22 A:LEU172 3.4 40.5 0.3 HD22 A:LEU172 3.4 40.5 0.3 HG12 A:VAL155 3.4 34.2 0.2 HG12 A:VAL155 3.4 34.2 0.2 HD22 A:LEU172 3.4 45.2 0.2 HD22 A:LEU172 3.4 45.2 0.2 CD2 A:LEU172 3.4 33.7 0.3 CD2 A:LEU172 3.4 33.7 0.3 C17 A:JH1401 3.6 46.9 0.2 C13 A:JH1401 3.6 37.8 0.2 HD13 A:LEU172 3.6 37.6 0.3 HD13 A:LEU172 3.6 37.6 0.3 C17 A:JH1401 3.6 47.1 0.2 C13 A:JH1401 3.6 37.7 0.2 CD2 A:LEU172 3.6 37.7 0.2 CD2 A:LEU172 3.6 37.7 0.2 HE22 A:GLN157 3.7 52.1 0.3 HE22 A:GLN157 3.7 52.1 0.3 HG3 A:GLN157 3.7 47.6 0.3 HG3 A:GLN157 3.7 47.6 0.3 HG11 A:VAL155 3.7 33.6 0.3 HG11 A:VAL155 3.7 33.6 0.3 HD12 A:LEU172 3.8 45.0 0.2 HD12 A:LEU172 3.8 45.0 0.2 HG3 A:GLN157 3.8 47.3 0.2 HG3 A:GLN157 3.8 47.3 0.2 CD1 A:LEU172 3.9 37.5 0.2 CD1 A:LEU172 3.9 37.5 0.2 HG11 A:VAL155 3.9 34.2 0.2 HG11 A:VAL155 3.9 34.2 0.2 CG A:GLN157 3.9 39.7 0.3 CG A:GLN157 3.9 39.7 0.3 CG A:GLN157 4.0 39.4 0.2 CG A:GLN157 4.0 39.4 0.2 CG1 A:VAL155 4.0 28.0 0.3 CG1 A:VAL155 4.0 28.0 0.3 C12 A:JH1401 4.1 36.5 0.2 HD23 A:LEU172 4.1 40.5 0.3 HD23 A:LEU172 4.1 40.5 0.3 HD12 A:LEU172 4.1 37.6 0.3 HD12 A:LEU172 4.1 37.6 0.3 C12 A:JH1401 4.1 36.5 0.2 CG1 A:VAL155 4.1 28.5 0.2 CG1 A:VAL155 4.1 28.5 0.2 CD1 A:LEU172 4.2 31.3 0.3 CD1 A:LEU172 4.2 31.3 0.3 NE2 A:GLN157 4.2 43.4 0.3 NE2 A:GLN157 4.2 43.4 0.3 HD23 A:LEU172 4.4 45.2 0.2 HD23 A:LEU172 4.4 45.2 0.2 CG A:LEU172 4.4 30.4 0.3 CG A:LEU172 4.4 30.4 0.3 CG A:LEU172 4.4 30.8 0.2 CG A:LEU172 4.4 30.8 0.2 CD A:GLN157 4.4 66.6 0.3 CD A:GLN157 4.4 66.6 0.3 H171 A:JH1401 4.4 56.3 0.2 H131 A:JH1401 4.5 45.3 0.2 H171 A:JH1401 4.5 56.5 0.2 H131 A:JH1401 4.5 45.2 0.2 CD A:GLN157 4.5 65.0 0.2 CD A:GLN157 4.5 65.0 0.2 HG13 A:VAL155 4.5 33.6 0.3 HG13 A:VAL155 4.5 33.6 0.3 HB3 A:LEU172 4.6 32.4 0.3 HB3 A:LEU172 4.6 32.4 0.3 HB A:VAL155 4.6 40.9 0.2 HB A:VAL155 4.6 40.9 0.2 O A:HOH520 4.6 48.5 1.0 HB3 A:LEU172 4.6 34.7 0.2 HB3 A:LEU172 4.6 34.7 0.2 HZ A:PHE174 4.7 41.3 0.2 HZ A:PHE174 4.7 41.3 0.2 HD11 A:LEU172 4.7 45.0 0.2 HD11 A:LEU172 4.7 45.0 0.2 HE21 A:GLN157 4.7 52.1 0.3 HE21 A:GLN157 4.7 52.1 0.3 HZ A:PHE174 4.8 41.5 0.3 HZ A:PHE174 4.8 41.5 0.3 HG13 A:VAL155 4.8 34.2 0.2 HG13 A:VAL155 4.8 34.2 0.2 OE1 A:GLN157 4.9 53.8 0.2 OE1 A:GLN157 4.9 53.8 0.2 HB A:VAL155 5.0 33.8 0.3 HB A:VAL155 5.0 33.8 0.3 CB A:VAL155 5.0 34.1 0.2 CB A:VAL155 5.0 34.1 0.2

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000449A


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_FMOPL000449A within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:48.4 occ:0.17 F18 A:JH1401 0.0 48.4 0.2 F18 A:JH1401 0.1 48.4 0.2 C15 A:JH1401 1.3 51.3 0.2 C15 A:JH1401 1.4 51.5 0.2 C16 A:JH1401 2.4 36.7 0.2 C14 A:JH1401 2.4 40.2 0.2 C14 A:JH1401 2.4 40.3 0.2 C16 A:JH1401 2.4 36.5 0.2 H161 A:JH1401 2.7 44.0 0.2 H141 A:JH1401 2.7 48.2 0.2 H141 A:JH1401 2.7 48.3 0.2 HD21 A:LEU172 2.7 40.5 0.3 HD21 A:LEU172 2.7 40.5 0.3 H161 A:JH1401 2.7 43.9 0.2 HD21 A:LEU172 3.0 45.2 0.2 HD21 A:LEU172 3.0 45.2 0.2 HD13 A:LEU172 3.3 45.0 0.2 HD13 A:LEU172 3.3 45.0 0.2 HG2 A:GLN157 3.4 47.3 0.2 HG2 A:GLN157 3.4 47.3 0.2 HG2 A:GLN157 3.4 47.6 0.3 HG2 A:GLN157 3.4 47.6 0.3 HG12 A:VAL155 3.4 33.6 0.3 HG12 A:VAL155 3.4 33.6 0.3 HG12 A:VAL155 3.4 34.2 0.2 HG12 A:VAL155 3.4 34.2 0.2 HD22 A:LEU172 3.4 40.5 0.3 HD22 A:LEU172 3.4 40.5 0.3 HD22 A:LEU172 3.5 45.2 0.2 HD22 A:LEU172 3.5 45.2 0.2 CD2 A:LEU172 3.5 33.7 0.3 CD2 A:LEU172 3.5 33.7 0.3 C17 A:JH1401 3.6 46.9 0.2 C13 A:JH1401 3.6 37.8 0.2 C17 A:JH1401 3.6 47.1 0.2 C13 A:JH1401 3.6 37.7 0.2 HD13 A:LEU172 3.6 37.6 0.3 HD13 A:LEU172 3.6 37.6 0.3 CD2 A:LEU172 3.7 37.7 0.2 CD2 A:LEU172 3.7 37.7 0.2 HE22 A:GLN157 3.7 52.1 0.3 HE22 A:GLN157 3.7 52.1 0.3 HG3 A:GLN157 3.7 47.6 0.3 HG3 A:GLN157 3.7 47.6 0.3 HG11 A:VAL155 3.7 33.6 0.3 HG11 A:VAL155 3.7 33.6 0.3 HG3 A:GLN157 3.8 47.3 0.2 HG3 A:GLN157 3.8 47.3 0.2 HD12 A:LEU172 3.8 45.0 0.2 HD12 A:LEU172 3.8 45.0 0.2 CG A:GLN157 3.9 39.7 0.3 CG A:GLN157 3.9 39.7 0.3 HG11 A:VAL155 3.9 34.2 0.2 HG11 A:VAL155 3.9 34.2 0.2 CG A:GLN157 4.0 39.4 0.2 CG A:GLN157 4.0 39.4 0.2 CD1 A:LEU172 4.0 37.5 0.2 CD1 A:LEU172 4.0 37.5 0.2 CG1 A:VAL155 4.0 28.0 0.3 CG1 A:VAL155 4.0 28.0 0.3 C12 A:JH1401 4.1 36.5 0.2 CG1 A:VAL155 4.1 28.5 0.2 CG1 A:VAL155 4.1 28.5 0.2 HD23 A:LEU172 4.1 40.5 0.3 HD23 A:LEU172 4.1 40.5 0.3 C12 A:JH1401 4.1 36.5 0.2 NE2 A:GLN157 4.1 43.4 0.3 NE2 A:GLN157 4.1 43.4 0.3 HD12 A:LEU172 4.1 37.6 0.3 HD12 A:LEU172 4.1 37.6 0.3 CD1 A:LEU172 4.2 31.3 0.3 CD1 A:LEU172 4.2 31.3 0.3 CD A:GLN157 4.4 66.6 0.3 CD A:GLN157 4.4 66.6 0.3 HD23 A:LEU172 4.4 45.2 0.2 HD23 A:LEU172 4.4 45.2 0.2 CG A:LEU172 4.4 30.4 0.3 CG A:LEU172 4.4 30.4 0.3 CG A:LEU172 4.4 30.8 0.2 CG A:LEU172 4.4 30.8 0.2 H171 A:JH1401 4.5 56.3 0.2 CD A:GLN157 4.5 65.0 0.2 CD A:GLN157 4.5 65.0 0.2 H131 A:JH1401 4.5 45.3 0.2 H171 A:JH1401 4.5 56.5 0.2 H131 A:JH1401 4.5 45.2 0.2 HG13 A:VAL155 4.5 33.6 0.3 HG13 A:VAL155 4.5 33.6 0.3 O A:HOH520 4.6 48.5 1.0 HB A:VAL155 4.6 40.9 0.2 HB A:VAL155 4.6 40.9 0.2 HB3 A:LEU172 4.6 32.4 0.3 HB3 A:LEU172 4.6 32.4 0.3 HB3 A:LEU172 4.7 34.7 0.2 HB3 A:LEU172 4.7 34.7 0.2 HE21 A:GLN157 4.7 52.1 0.3 HE21 A:GLN157 4.7 52.1 0.3 HZ A:PHE174 4.7 41.3 0.2 HZ A:PHE174 4.7 41.3 0.2 HG13 A:VAL155 4.8 34.2 0.2 HG13 A:VAL155 4.8 34.2 0.2 HD11 A:LEU172 4.8 45.0 0.2 HD11 A:LEU172 4.8 45.0 0.2 HZ A:PHE174 4.8 41.5 0.3 HZ A:PHE174 4.8 41.5 0.3 OE1 A:GLN157 4.9 53.8 0.2 OE1 A:GLN157 4.9 53.8 0.2 HB A:VAL155 4.9 33.8 0.3 HB A:VAL155 4.9 33.8 0.3 CB A:VAL155 5.0 34.1 0.2 CB A:VAL155 5.0 34.1 0.2

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