Chlorine in PDB 5qev: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000603B

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000603B:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000603B, PDB code: 5qev 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)	77.38 / 1.72
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.353, 89.353, 106.146, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 21.5

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000603B (pdb code 5qev). 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_XST00000603B, PDB code: 5qev:
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_XST00000603B


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_XST00000603B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:59.2 occ:0.22 CL11 A:JKV401 0.0 59.2 0.2 CL11 A:JKV401 0.0 59.2 0.2 C10 A:JKV401 1.6 53.8 0.2 C10 A:JKV401 1.6 53.8 0.2 C09 A:JKV401 2.5 48.2 0.2 C09 A:JKV401 2.5 48.2 0.2 C12 A:JKV401 2.6 39.8 0.2 C12 A:JKV401 2.6 39.8 0.2 H091 A:JKV401 2.7 57.8 0.2 H091 A:JKV401 2.7 57.8 0.2 HB2 A:GLU170 2.7 36.2 0.3 HB2 A:GLU170 2.7 36.2 0.3 H121 A:JKV401 2.7 47.8 0.2 H121 A:JKV401 2.7 47.8 0.2 HG3 A:GLU170 2.9 53.7 0.3 HG3 A:GLU170 2.9 53.7 0.3 HA A:GLU170 2.9 40.7 0.3 HA A:GLU170 2.9 40.7 0.3 HG3 A:GLU159 2.9 46.9 0.2 HG3 A:GLU159 2.9 46.9 0.2 HA A:GLU170 3.0 39.9 0.2 HA A:GLU170 3.0 39.9 0.2 HB2 A:GLU170 3.1 43.7 0.2 HB2 A:GLU170 3.1 43.7 0.2 HB2 A:GLU159 3.1 35.6 0.3 HB2 A:GLU159 3.1 35.6 0.3 HB2 A:GLU159 3.2 40.1 0.2 HB2 A:GLU159 3.2 40.1 0.2 CB A:GLU170 3.3 30.2 0.3 CB A:GLU170 3.3 30.2 0.3 HG13 A:ILE145 3.4 40.2 0.3 HG13 A:ILE145 3.4 40.2 0.3 HG13 A:ILE145 3.4 44.5 0.2 HG13 A:ILE145 3.4 44.5 0.2 HA A:GLU159 3.4 39.5 0.3 HA A:GLU159 3.4 39.5 0.3 HA A:GLU159 3.4 39.4 0.2 HA A:GLU159 3.4 39.4 0.2 HG3 A:GLU159 3.5 35.7 0.3 HG3 A:GLU159 3.5 35.7 0.3 HG3 A:GLU170 3.5 37.5 0.2 HG3 A:GLU170 3.5 37.5 0.2 CG A:GLU170 3.5 44.8 0.3 CG A:GLU170 3.5 44.8 0.3 CA A:GLU170 3.5 33.9 0.3 CA A:GLU170 3.5 33.9 0.3 CB A:GLU170 3.7 36.4 0.2 CB A:GLU170 3.7 36.4 0.2 CG A:GLU159 3.7 39.0 0.2 CG A:GLU159 3.7 39.0 0.2 CA A:GLU170 3.7 33.2 0.2 CA A:GLU170 3.7 33.2 0.2 CB A:GLU159 3.7 33.4 0.2 CB A:GLU159 3.7 33.4 0.2 O A:LEU158 3.8 30.1 0.3 O A:LEU158 3.8 30.1 0.3 C08 A:JKV401 3.8 47.9 0.2 C08 A:JKV401 3.8 47.9 0.2 CB A:GLU159 3.8 29.7 0.3 CB A:GLU159 3.8 29.7 0.3 C13 A:JKV401 3.8 41.5 0.2 C13 A:JKV401 3.8 41.5 0.2 O A:LEU158 3.9 38.0 0.2 O A:LEU158 3.9 38.0 0.2 CA A:GLU159 4.0 32.8 0.2 CA A:GLU159 4.0 32.8 0.2 CA A:GLU159 4.0 32.9 0.3 CA A:GLU159 4.0 32.9 0.3 N A:GLU170 4.1 27.5 0.3 N A:GLU170 4.1 27.5 0.3 CG A:GLU170 4.1 31.3 0.2 CG A:GLU170 4.1 31.3 0.2 O A:ARG169 4.1 43.5 0.2 O A:ARG169 4.1 43.5 0.2 CG A:GLU159 4.2 29.8 0.3 CG A:GLU159 4.2 29.8 0.3 OE1 A:GLU170 4.2 95.4 0.3 OE1 A:GLU170 4.2 95.4 0.3 HB3 A:GLU170 4.2 36.2 0.3 HB3 A:GLU170 4.2 36.2 0.3 N A:GLU170 4.2 36.1 0.2 N A:GLU170 4.2 36.1 0.2 CD A:GLU170 4.3 66.7 0.3 CD A:GLU170 4.3 66.7 0.3 C07 A:JKV401 4.3 38.0 0.2 C07 A:JKV401 4.3 38.0 0.2 HG2 A:GLU170 4.3 53.7 0.3 HG2 A:GLU170 4.3 53.7 0.3 CG1 A:ILE145 4.3 33.5 0.3 CG1 A:ILE145 4.3 33.5 0.3 C A:LEU158 4.3 34.0 0.2 C A:LEU158 4.3 34.0 0.2 C A:LEU158 4.3 32.0 0.3 C A:LEU158 4.3 32.0 0.3 O A:ARG169 4.3 27.7 0.3 O A:ARG169 4.3 27.7 0.3 N A:GLU159 4.3 36.1 0.2 N A:GLU159 4.3 36.1 0.2 CG1 A:ILE145 4.4 37.1 0.2 CG1 A:ILE145 4.4 37.1 0.2 HG2 A:GLU159 4.4 46.9 0.2 HG2 A:GLU159 4.4 46.9 0.2 OE2 A:GLU170 4.4 71.9 0.2 OE2 A:GLU170 4.4 71.9 0.2 O A:HOH557 4.4 54.6 1.0 N A:GLU159 4.4 26.8 0.3 N A:GLU159 4.4 26.8 0.3 C A:ARG169 4.4 37.3 0.3 C A:ARG169 4.4 37.3 0.3 C A:ARG169 4.4 26.4 0.2 C A:ARG169 4.4 26.4 0.2 H A:ILE171 4.5 26.9 0.3 H A:ILE171 4.5 26.9 0.3 H A:ILE171 4.5 48.1 0.2 H A:ILE171 4.5 48.1 0.2 OE2 A:GLU159 4.5 43.5 0.2 OE2 A:GLU159 4.5 43.5 0.2 HG22 A:ILE145 4.5 46.0 0.2 HG22 A:ILE145 4.5 46.0 0.2 HG22 A:ILE145 4.5 37.8 0.3 HG22 A:ILE145 4.5 37.8 0.3 HG12 A:ILE145 4.6 40.2 0.3 HG12 A:ILE145 4.6 40.2 0.3 H081 A:JKV401 4.6 57.5 0.2 H081 A:JKV401 4.6 57.5 0.2 HB3 A:GLU170 4.6 43.7 0.2 HB3 A:GLU170 4.6 43.7 0.2 CD A:GLU159 4.6 66.0 0.2 CD A:GLU159 4.6 66.0 0.2 H A:GLU170 4.6 33.0 0.3 H A:GLU170 4.6 33.0 0.3 HG12 A:ILE145 4.6 44.5 0.2 HG12 A:ILE145 4.6 44.5 0.2 HB3 A:GLU159 4.6 40.1 0.2 HB3 A:GLU159 4.6 40.1 0.2 HB3 A:GLU159 4.7 35.6 0.3 HB3 A:GLU159 4.7 35.6 0.3 H131 A:JKV401 4.7 49.8 0.2 H131 A:JKV401 4.7 49.8 0.2 CD A:GLU170 4.7 59.0 0.2 CD A:GLU170 4.7 59.0 0.2 HD12 A:ILE145 4.7 49.0 0.3 HD12 A:ILE145 4.7 49.0 0.3 HD12 A:ILE145 4.8 50.7 0.2 HD12 A:ILE145 4.8 50.7 0.2 HG2 A:GLU159 4.8 35.7 0.3 HG2 A:GLU159 4.8 35.7 0.3 H A:GLU170 4.8 43.3 0.2 H A:GLU170 4.8 43.3 0.2 C A:GLU170 4.9 31.5 0.3 C A:GLU170 4.9 31.5 0.3 HG2 A:GLU170 4.9 37.5 0.2 HG2 A:GLU170 4.9 37.5 0.2 HG2 A:GLN157 5.0 41.6 0.2 HG2 A:GLN157 5.0 41.6 0.2 HB A:ILE145 5.0 37.1 0.2 HB A:ILE145 5.0 37.1 0.2 CD1 A:ILE145 5.0 40.9 0.3 CD1 A:ILE145 5.0 40.9 0.3 CD1 A:ILE145 5.0 42.3 0.2 CD1 A:ILE145 5.0 42.3 0.2 H A:LEU160 5.0 39.3 0.2 H A:LEU160 5.0 39.3 0.2

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000603B


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_XST00000603B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:59.2 occ:0.22 CL11 A:JKV401 0.0 59.2 0.2 CL11 A:JKV401 0.0 59.2 0.2 C10 A:JKV401 1.6 53.8 0.2 C10 A:JKV401 1.6 53.8 0.2 C09 A:JKV401 2.5 48.2 0.2 C09 A:JKV401 2.5 48.2 0.2 C12 A:JKV401 2.6 39.8 0.2 C12 A:JKV401 2.6 39.8 0.2 H091 A:JKV401 2.7 57.8 0.2 H091 A:JKV401 2.7 57.8 0.2 HB2 A:GLU170 2.7 36.2 0.3 HB2 A:GLU170 2.7 36.2 0.3 H121 A:JKV401 2.7 47.8 0.2 H121 A:JKV401 2.7 47.8 0.2 HG3 A:GLU170 2.9 53.7 0.3 HG3 A:GLU170 2.9 53.7 0.3 HA A:GLU170 2.9 40.7 0.3 HA A:GLU170 2.9 40.7 0.3 HG3 A:GLU159 2.9 46.9 0.2 HG3 A:GLU159 2.9 46.9 0.2 HA A:GLU170 3.0 39.9 0.2 HA A:GLU170 3.0 39.9 0.2 HB2 A:GLU170 3.1 43.7 0.2 HB2 A:GLU170 3.1 43.7 0.2 HB2 A:GLU159 3.1 35.6 0.3 HB2 A:GLU159 3.1 35.6 0.3 HB2 A:GLU159 3.2 40.1 0.2 HB2 A:GLU159 3.2 40.1 0.2 CB A:GLU170 3.3 30.2 0.3 CB A:GLU170 3.3 30.2 0.3 HG13 A:ILE145 3.4 40.2 0.3 HG13 A:ILE145 3.4 40.2 0.3 HG13 A:ILE145 3.4 44.5 0.2 HG13 A:ILE145 3.4 44.5 0.2 HA A:GLU159 3.4 39.5 0.3 HA A:GLU159 3.4 39.5 0.3 HA A:GLU159 3.4 39.4 0.2 HA A:GLU159 3.4 39.4 0.2 HG3 A:GLU159 3.5 35.7 0.3 HG3 A:GLU159 3.5 35.7 0.3 HG3 A:GLU170 3.5 37.5 0.2 HG3 A:GLU170 3.5 37.5 0.2 CG A:GLU170 3.5 44.8 0.3 CG A:GLU170 3.5 44.8 0.3 CA A:GLU170 3.5 33.9 0.3 CA A:GLU170 3.5 33.9 0.3 CB A:GLU170 3.7 36.4 0.2 CB A:GLU170 3.7 36.4 0.2 CG A:GLU159 3.7 39.0 0.2 CG A:GLU159 3.7 39.0 0.2 CA A:GLU170 3.7 33.2 0.2 CA A:GLU170 3.7 33.2 0.2 CB A:GLU159 3.7 33.4 0.2 CB A:GLU159 3.7 33.4 0.2 O A:LEU158 3.8 30.1 0.3 O A:LEU158 3.8 30.1 0.3 C08 A:JKV401 3.8 47.9 0.2 C08 A:JKV401 3.8 47.9 0.2 CB A:GLU159 3.8 29.7 0.3 CB A:GLU159 3.8 29.7 0.3 C13 A:JKV401 3.8 41.5 0.2 C13 A:JKV401 3.8 41.5 0.2 O A:LEU158 3.9 38.0 0.2 O A:LEU158 3.9 38.0 0.2 CA A:GLU159 4.0 32.8 0.2 CA A:GLU159 4.0 32.8 0.2 CA A:GLU159 4.0 32.9 0.3 CA A:GLU159 4.0 32.9 0.3 N A:GLU170 4.1 27.5 0.3 N A:GLU170 4.1 27.5 0.3 CG A:GLU170 4.1 31.3 0.2 CG A:GLU170 4.1 31.3 0.2 O A:ARG169 4.1 43.5 0.2 O A:ARG169 4.1 43.5 0.2 CG A:GLU159 4.2 29.8 0.3 CG A:GLU159 4.2 29.8 0.3 OE1 A:GLU170 4.2 95.4 0.3 OE1 A:GLU170 4.2 95.4 0.3 HB3 A:GLU170 4.2 36.2 0.3 HB3 A:GLU170 4.2 36.2 0.3 N A:GLU170 4.2 36.1 0.2 N A:GLU170 4.2 36.1 0.2 CD A:GLU170 4.3 66.7 0.3 CD A:GLU170 4.3 66.7 0.3 C07 A:JKV401 4.3 38.0 0.2 C07 A:JKV401 4.3 38.0 0.2 HG2 A:GLU170 4.3 53.7 0.3 HG2 A:GLU170 4.3 53.7 0.3 CG1 A:ILE145 4.3 33.5 0.3 CG1 A:ILE145 4.3 33.5 0.3 C A:LEU158 4.3 34.0 0.2 C A:LEU158 4.3 34.0 0.2 C A:LEU158 4.3 32.0 0.3 C A:LEU158 4.3 32.0 0.3 O A:ARG169 4.3 27.7 0.3 O A:ARG169 4.3 27.7 0.3 N A:GLU159 4.3 36.1 0.2 N A:GLU159 4.3 36.1 0.2 CG1 A:ILE145 4.4 37.1 0.2 CG1 A:ILE145 4.4 37.1 0.2 HG2 A:GLU159 4.4 46.9 0.2 HG2 A:GLU159 4.4 46.9 0.2 OE2 A:GLU170 4.4 71.9 0.2 OE2 A:GLU170 4.4 71.9 0.2 O A:HOH557 4.4 54.6 1.0 N A:GLU159 4.4 26.8 0.3 N A:GLU159 4.4 26.8 0.3 C A:ARG169 4.4 37.3 0.3 C A:ARG169 4.4 37.3 0.3 C A:ARG169 4.4 26.4 0.2 C A:ARG169 4.4 26.4 0.2 H A:ILE171 4.5 26.9 0.3 H A:ILE171 4.5 26.9 0.3 H A:ILE171 4.5 48.1 0.2 H A:ILE171 4.5 48.1 0.2 OE2 A:GLU159 4.5 43.5 0.2 OE2 A:GLU159 4.5 43.5 0.2 HG22 A:ILE145 4.5 46.0 0.2 HG22 A:ILE145 4.5 46.0 0.2 HG22 A:ILE145 4.5 37.8 0.3 HG22 A:ILE145 4.5 37.8 0.3 HG12 A:ILE145 4.6 40.2 0.3 HG12 A:ILE145 4.6 40.2 0.3 H081 A:JKV401 4.6 57.5 0.2 H081 A:JKV401 4.6 57.5 0.2 HB3 A:GLU170 4.6 43.7 0.2 HB3 A:GLU170 4.6 43.7 0.2 CD A:GLU159 4.6 66.0 0.2 CD A:GLU159 4.6 66.0 0.2 H A:GLU170 4.6 33.0 0.3 H A:GLU170 4.6 33.0 0.3 HG12 A:ILE145 4.6 44.5 0.2 HG12 A:ILE145 4.6 44.5 0.2 HB3 A:GLU159 4.6 40.1 0.2 HB3 A:GLU159 4.6 40.1 0.2 HB3 A:GLU159 4.7 35.6 0.3 HB3 A:GLU159 4.7 35.6 0.3 H131 A:JKV401 4.7 49.8 0.2 H131 A:JKV401 4.7 49.8 0.2 CD A:GLU170 4.7 59.0 0.2 CD A:GLU170 4.7 59.0 0.2 HD12 A:ILE145 4.7 49.0 0.3 HD12 A:ILE145 4.7 49.0 0.3 HD12 A:ILE145 4.8 50.7 0.2 HD12 A:ILE145 4.8 50.7 0.2 HG2 A:GLU159 4.8 35.7 0.3 HG2 A:GLU159 4.8 35.7 0.3 H A:GLU170 4.8 43.3 0.2 H A:GLU170 4.8 43.3 0.2 C A:GLU170 4.9 31.5 0.3 C A:GLU170 4.9 31.5 0.3 HG2 A:GLU170 4.9 37.5 0.2 HG2 A:GLU170 4.9 37.5 0.2 HG2 A:GLN157 5.0 41.6 0.2 HG2 A:GLN157 5.0 41.6 0.2 HB A:ILE145 5.0 37.1 0.2 HB A:ILE145 5.0 37.1 0.2 CD1 A:ILE145 5.0 40.9 0.3 CD1 A:ILE145 5.0 40.9 0.3 CD1 A:ILE145 5.0 42.3 0.2 CD1 A:ILE145 5.0 42.3 0.2 H A:LEU160 5.0 39.3 0.2 H A:LEU160 5.0 39.3 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