Chlorine in PDB 5qeb: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000639A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000639A:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000639A, PDB code: 5qeb 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)	45.07 / 1.73
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.146, 90.146, 106.792, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 21.4

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000639A (pdb code 5qeb). 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_FMOPL000639A, PDB code: 5qeb:
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_FMOPL000639A


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_FMOPL000639A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:55.2 occ:0.24 CL07 A:JHV401 0.0 55.2 0.2 CL07 A:JHV401 0.0 55.2 0.2 C06 A:JHV401 1.6 42.9 0.2 C06 A:JHV401 1.6 42.9 0.2 C05 A:JHV401 2.5 47.0 0.2 C05 A:JHV401 2.5 47.0 0.2 C01 A:JHV401 2.5 39.2 0.2 C01 A:JHV401 2.5 39.2 0.2 H051 A:JHV401 2.7 56.4 0.2 H051 A:JHV401 2.7 56.4 0.2 H011 A:JHV401 2.7 47.0 0.2 H011 A:JHV401 2.7 47.0 0.2 HA A:ASP240 3.3 47.5 0.2 HA A:ASP240 3.3 47.5 0.2 HD3 A:PRO241 3.4 62.2 0.2 HD3 A:PRO241 3.4 62.2 0.2 HD2 A:PRO241 3.5 40.9 0.3 HD2 A:PRO241 3.5 40.9 0.3 HD2 A:PRO241 3.6 62.2 0.2 HD2 A:PRO241 3.6 62.2 0.2 HA A:ASP240 3.7 57.1 0.3 HA A:ASP240 3.7 57.1 0.3 C02 A:JHV401 3.8 59.5 0.2 C02 A:JHV401 3.8 59.5 0.2 C04 A:JHV401 3.8 54.3 0.2 C04 A:JHV401 3.8 54.3 0.2 O A:LYS239 3.9 43.5 0.3 O A:LYS239 3.9 43.5 0.3 CD A:PRO241 3.9 51.8 0.2 CD A:PRO241 3.9 51.8 0.2 O A:LYS239 4.0 54.2 0.2 O A:LYS239 4.0 54.2 0.2 HD3 A:PRO241 4.0 40.9 0.3 HD3 A:PRO241 4.0 40.9 0.3 CD A:PRO241 4.2 34.1 0.3 CD A:PRO241 4.2 34.1 0.3 CA A:ASP240 4.3 39.5 0.2 CA A:ASP240 4.3 39.5 0.2 C03 A:JHV401 4.3 58.0 0.2 C03 A:JHV401 4.3 58.0 0.2 OD1 A:ASP240 4.3 54.4 0.2 OD1 A:ASP240 4.3 54.4 0.2 OD1 A:ASP240 4.6 46.2 0.3 OD1 A:ASP240 4.6 46.2 0.3 H021 A:JHV401 4.6 71.5 0.2 H021 A:JHV401 4.6 71.5 0.2 CA A:ASP240 4.7 47.5 0.3 CA A:ASP240 4.7 47.5 0.3 CG A:ASP240 4.7 68.5 0.2 CG A:ASP240 4.7 68.5 0.2 C A:LYS239 4.8 45.1 0.2 C A:LYS239 4.8 45.1 0.2 HG2 A:PRO241 4.9 56.2 0.2 HG2 A:PRO241 4.9 56.2 0.2 N08 A:JHV401 4.9 46.3 0.2 N08 A:JHV401 4.9 46.3 0.2 CB A:ASP240 4.9 39.0 0.2 CB A:ASP240 4.9 39.0 0.2 HG2 A:PRO241 5.0 60.9 0.3 HG2 A:PRO241 5.0 60.9 0.3 CG A:PRO241 5.0 46.9 0.2 CG A:PRO241 5.0 46.9 0.2 N A:ASP240 5.0 47.7 0.2 N A:ASP240 5.0 47.7 0.2 N A:PRO241 5.0 40.1 0.2 N A:PRO241 5.0 40.1 0.2 H081 A:JHV401 5.0 55.5 0.2 H081 A:JHV401 5.0 55.5 0.2 C A:LYS239 5.0 44.8 0.3 C A:LYS239 5.0 44.8 0.3

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000639A


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_FMOPL000639A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:55.2 occ:0.24 CL07 A:JHV401 0.0 55.2 0.2 CL07 A:JHV401 0.0 55.2 0.2 C06 A:JHV401 1.6 42.9 0.2 C06 A:JHV401 1.6 42.9 0.2 C05 A:JHV401 2.5 47.0 0.2 C05 A:JHV401 2.5 47.0 0.2 C01 A:JHV401 2.5 39.2 0.2 C01 A:JHV401 2.5 39.2 0.2 H051 A:JHV401 2.7 56.4 0.2 H051 A:JHV401 2.7 56.4 0.2 H011 A:JHV401 2.7 47.0 0.2 H011 A:JHV401 2.7 47.0 0.2 HA A:ASP240 3.3 47.5 0.2 HA A:ASP240 3.3 47.5 0.2 HD3 A:PRO241 3.4 62.2 0.2 HD3 A:PRO241 3.4 62.2 0.2 HD2 A:PRO241 3.5 40.9 0.3 HD2 A:PRO241 3.5 40.9 0.3 HD2 A:PRO241 3.6 62.2 0.2 HD2 A:PRO241 3.6 62.2 0.2 HA A:ASP240 3.7 57.1 0.3 HA A:ASP240 3.7 57.1 0.3 C02 A:JHV401 3.8 59.5 0.2 C02 A:JHV401 3.8 59.5 0.2 C04 A:JHV401 3.8 54.3 0.2 C04 A:JHV401 3.8 54.3 0.2 O A:LYS239 3.9 43.5 0.3 O A:LYS239 3.9 43.5 0.3 CD A:PRO241 3.9 51.8 0.2 CD A:PRO241 3.9 51.8 0.2 O A:LYS239 4.0 54.2 0.2 O A:LYS239 4.0 54.2 0.2 HD3 A:PRO241 4.0 40.9 0.3 HD3 A:PRO241 4.0 40.9 0.3 CD A:PRO241 4.2 34.1 0.3 CD A:PRO241 4.2 34.1 0.3 CA A:ASP240 4.3 39.5 0.2 CA A:ASP240 4.3 39.5 0.2 C03 A:JHV401 4.3 58.0 0.2 C03 A:JHV401 4.3 58.0 0.2 OD1 A:ASP240 4.3 54.4 0.2 OD1 A:ASP240 4.3 54.4 0.2 OD1 A:ASP240 4.6 46.2 0.3 OD1 A:ASP240 4.6 46.2 0.3 H021 A:JHV401 4.6 71.5 0.2 H021 A:JHV401 4.6 71.5 0.2 CA A:ASP240 4.7 47.5 0.3 CA A:ASP240 4.7 47.5 0.3 CG A:ASP240 4.7 68.5 0.2 CG A:ASP240 4.7 68.5 0.2 C A:LYS239 4.8 45.1 0.2 C A:LYS239 4.8 45.1 0.2 HG2 A:PRO241 4.9 56.2 0.2 HG2 A:PRO241 4.9 56.2 0.2 N08 A:JHV401 4.9 46.3 0.2 N08 A:JHV401 4.9 46.3 0.2 CB A:ASP240 4.9 39.0 0.2 CB A:ASP240 4.9 39.0 0.2 HG2 A:PRO241 5.0 60.9 0.3 HG2 A:PRO241 5.0 60.9 0.3 CG A:PRO241 5.0 46.9 0.2 CG A:PRO241 5.0 46.9 0.2 N A:ASP240 5.0 47.7 0.2 N A:ASP240 5.0 47.7 0.2 N A:PRO241 5.0 40.1 0.2 N A:PRO241 5.0 40.1 0.2 H081 A:JHV401 5.0 55.5 0.2 H081 A:JHV401 5.0 55.5 0.2 C A:LYS239 5.0 44.8 0.3 C A:LYS239 5.0 44.8 0.3

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