Chlorine in PDB 5qeu: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000149A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000149A:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000149A, PDB code: 5qeu 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)	63.02 / 1.74
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.160, 90.160, 106.725, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 21.7

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000149A (pdb code 5qeu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000149A, PDB code: 5qeu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000149A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000149A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:66.3 occ:0.12 CL11 A:JKY401 0.0 66.3 0.1 CL11 A:JKY401 0.0 66.3 0.1 C10 A:JKY401 1.8 39.0 0.1 C10 A:JKY401 1.8 39.0 0.1 C09 A:JKY401 2.7 38.5 0.1 C09 A:JKY401 2.7 38.5 0.1 C12 A:JKY401 2.7 52.7 0.1 C12 A:JKY401 2.7 52.7 0.1 H091 A:JKY401 2.8 46.1 0.1 H091 A:JKY401 2.8 46.1 0.1 H121 A:JKY401 2.9 63.2 0.1 H121 A:JKY401 2.9 63.2 0.1 C08 A:JKY401 4.0 34.6 0.1 C08 A:JKY401 4.0 34.6 0.1 C13 A:JKY401 4.0 35.5 0.1 C13 A:JKY401 4.0 35.5 0.1 C07 A:JKY401 4.6 33.9 0.1 C07 A:JKY401 4.6 33.9 0.1 H081 A:JKY401 4.8 41.5 0.1 H081 A:JKY401 4.8 41.5 0.1 H131 A:JKY401 4.9 42.6 0.1 H131 A:JKY401 4.9 42.6 0.1

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000149A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000149A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:66.3 occ:0.12 CL11 A:JKY401 0.0 66.3 0.1 CL11 A:JKY401 0.0 66.3 0.1 C10 A:JKY401 1.8 39.0 0.1 C10 A:JKY401 1.8 39.0 0.1 C09 A:JKY401 2.7 38.5 0.1 C09 A:JKY401 2.7 38.5 0.1 C12 A:JKY401 2.7 52.7 0.1 C12 A:JKY401 2.7 52.7 0.1 H091 A:JKY401 2.8 46.1 0.1 H091 A:JKY401 2.8 46.1 0.1 H121 A:JKY401 2.9 63.2 0.1 H121 A:JKY401 2.9 63.2 0.1 C08 A:JKY401 4.0 34.6 0.1 C08 A:JKY401 4.0 34.6 0.1 C13 A:JKY401 4.0 35.5 0.1 C13 A:JKY401 4.0 35.5 0.1 C07 A:JKY401 4.6 33.9 0.1 C07 A:JKY401 4.6 33.9 0.1 H081 A:JKY401 4.8 41.5 0.1 H081 A:JKY401 4.8 41.5 0.1 H131 A:JKY401 4.9 42.6 0.1 H131 A:JKY401 4.9 42.6 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