Chlorine in PDB 5qes: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000141A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000141A:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000141A, PDB code: 5qes 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)	77.89 / 1.75
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.941, 89.941, 106.667, 90.00, 90.00, 120.00
R / Rfree (%)	18.3 / 20.4

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000141A (pdb code 5qes). 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_FMOMB000141A, PDB code: 5qes:
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_FMOMB000141A


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_FMOMB000141A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:43.1 occ:0.11 CL A:6RO401 0.0 43.1 0.1 CL A:6RO401 0.0 43.1 0.1 C4 A:6RO401 1.7 31.8 0.1 C4 A:6RO401 1.7 31.8 0.1 C5 A:6RO401 2.5 36.7 0.1 C5 A:6RO401 2.5 36.7 0.1 C3 A:6RO401 2.6 33.2 0.1 C3 A:6RO401 2.6 33.2 0.1 H1 A:6RO401 2.6 44.0 0.1 H1 A:6RO401 2.6 44.0 0.1 H3 A:6RO401 2.8 39.8 0.1 H3 A:6RO401 2.8 39.8 0.1 HB2 A:GLU170 2.9 40.7 0.4 HB2 A:GLU170 2.9 40.7 0.4 HB2 A:GLU159 3.0 40.8 0.4 HB2 A:GLU159 3.0 40.8 0.4 HB2 A:GLU159 3.1 40.0 0.1 HB2 A:GLU159 3.1 40.0 0.1 HA A:GLU170 3.1 40.8 0.4 HA A:GLU170 3.1 40.8 0.4 HB2 A:GLU170 3.1 41.7 0.1 HB2 A:GLU170 3.1 41.7 0.1 HG3 A:GLU159 3.2 36.3 0.4 HG3 A:GLU159 3.2 36.3 0.4 HA A:GLU170 3.2 41.6 0.1 HA A:GLU170 3.2 41.6 0.1 HA A:GLU159 3.3 39.4 0.1 HA A:GLU159 3.3 39.4 0.1 HG3 A:GLU170 3.3 48.5 0.4 HG3 A:GLU170 3.3 48.5 0.4 HA A:GLU159 3.4 35.8 0.4 HA A:GLU159 3.4 35.8 0.4 HG13 A:ILE145 3.5 37.9 0.4 HG13 A:ILE145 3.5 37.9 0.4 HG3 A:GLU159 3.5 41.4 0.1 HG3 A:GLU159 3.5 41.4 0.1 CB A:GLU170 3.6 33.9 0.4 CB A:GLU170 3.6 33.9 0.4 HG13 A:ILE145 3.6 39.9 0.1 HG13 A:ILE145 3.6 39.9 0.1 HG3 A:GLU170 3.6 45.7 0.1 HG3 A:GLU170 3.6 45.7 0.1 CB A:GLU159 3.7 34.0 0.4 CB A:GLU159 3.7 34.0 0.4 CA A:GLU170 3.7 34.0 0.4 CA A:GLU170 3.7 34.0 0.4 CB A:GLU159 3.8 33.4 0.1 CB A:GLU159 3.8 33.4 0.1 CB A:GLU170 3.8 34.8 0.1 CB A:GLU170 3.8 34.8 0.1 C6 A:6RO401 3.8 41.0 0.1 C6 A:6RO401 3.8 41.0 0.1 CA A:GLU170 3.8 34.6 0.1 CA A:GLU170 3.8 34.6 0.1 CG A:GLU159 3.9 30.3 0.4 CG A:GLU159 3.9 30.3 0.4 O A:HOH673 3.9 51.6 1.0 C2 A:6RO401 3.9 23.8 0.1 C2 A:6RO401 3.9 23.8 0.1 CG A:GLU170 3.9 40.4 0.4 CG A:GLU170 3.9 40.4 0.4 CA A:GLU159 4.0 29.8 0.4 CA A:GLU159 4.0 29.8 0.4 CA A:GLU159 4.0 32.9 0.1 CA A:GLU159 4.0 32.9 0.1 O A:LEU158 4.0 28.9 1.0 CG A:GLU159 4.1 34.5 0.1 CG A:GLU159 4.1 34.5 0.1 N A:GLU170 4.1 27.5 0.4 N A:GLU170 4.1 27.5 0.4 N A:GLU170 4.2 30.8 0.1 N A:GLU170 4.2 30.8 0.1 CG A:GLU170 4.2 38.1 0.1 CG A:GLU170 4.2 38.1 0.1 O A:ARG169 4.3 30.7 0.1 O A:ARG169 4.3 30.7 0.1 O A:ARG169 4.3 29.9 0.4 O A:ARG169 4.3 29.9 0.4 C1 A:6RO401 4.4 41.0 0.1 C1 A:6RO401 4.4 41.0 0.1 C A:ARG169 4.4 27.3 0.1 C A:ARG169 4.4 27.3 0.1 OE2 A:GLU159 4.4 41.5 0.1 OE2 A:GLU159 4.4 41.5 0.1 C A:ARG169 4.4 26.5 0.4 C A:ARG169 4.4 26.5 0.4 CG1 A:ILE145 4.4 31.6 0.4 CG1 A:ILE145 4.4 31.6 0.4 HB3 A:GLU170 4.4 40.7 0.4 HB3 A:GLU170 4.4 40.7 0.4 OE1 A:GLU170 4.5 78.9 0.4 OE1 A:GLU170 4.5 78.9 0.4 N A:GLU159 4.5 26.0 0.4 N A:GLU159 4.5 26.0 0.4 HB3 A:GLU159 4.5 40.8 0.4 HB3 A:GLU159 4.5 40.8 0.4 CG1 A:ILE145 4.5 33.3 0.1 CG1 A:ILE145 4.5 33.3 0.1 C A:LEU158 4.6 27.1 1.0 HG2 A:GLU159 4.6 36.3 0.4 HG2 A:GLU159 4.6 36.3 0.4 N A:GLU159 4.6 27.0 0.1 N A:GLU159 4.6 27.0 0.1 HD12 A:ILE145 4.6 48.5 0.4 HD12 A:ILE145 4.6 48.5 0.4 CD A:GLU170 4.6 57.8 0.4 CD A:GLU170 4.6 57.8 0.4 HB3 A:GLU159 4.6 40.0 0.1 HB3 A:GLU159 4.6 40.0 0.1 H2 A:6RO401 4.6 49.1 0.1 H2 A:6RO401 4.6 49.1 0.1 H A:GLU170 4.7 33.0 0.4 H A:GLU170 4.7 33.0 0.4 HB3 A:GLU170 4.7 41.7 0.1 HB3 A:GLU170 4.7 41.7 0.1 HG22 A:ILE145 4.7 42.3 0.4 HG22 A:ILE145 4.7 42.3 0.4 HG12 A:ILE145 4.7 37.9 0.4 HG12 A:ILE145 4.7 37.9 0.4 HG12 A:ILE145 4.7 39.9 0.1 HG12 A:ILE145 4.7 39.9 0.1 OE2 A:GLU159 4.7 37.5 0.4 OE2 A:GLU159 4.7 37.5 0.4 HG2 A:GLN157 4.7 23.1 0.1 HG2 A:GLN157 4.7 23.1 0.1 HG22 A:ILE145 4.7 42.6 0.1 HG22 A:ILE145 4.7 42.6 0.1 HG2 A:GLU170 4.7 48.5 0.4 HG2 A:GLU170 4.7 48.5 0.4 H A:GLU170 4.7 37.0 0.1 H A:GLU170 4.7 37.0 0.1 H4 A:6RO401 4.8 28.6 0.1 H4 A:6RO401 4.8 28.6 0.1 CD A:GLU159 4.8 48.3 0.4 CD A:GLU159 4.8 48.3 0.4 CD A:GLU159 4.8 42.8 0.1 CD A:GLU159 4.8 42.8 0.1 H A:ILE171 4.8 32.0 0.4 H A:ILE171 4.8 32.0 0.4 H A:LEU160 4.8 33.3 0.1 H A:LEU160 4.8 33.3 0.1 H A:ILE171 4.9 33.0 0.1 H A:ILE171 4.9 33.0 0.1 HG2 A:GLU159 4.9 41.4 0.1 HG2 A:GLU159 4.9 41.4 0.1 CD1 A:ILE145 4.9 40.4 0.4 CD1 A:ILE145 4.9 40.4 0.4 HD11 A:ILE145 5.0 48.5 0.4 HD11 A:ILE145 5.0 48.5 0.4 CD A:GLU170 5.0 49.6 0.1 CD A:GLU170 5.0 49.6 0.1 HG2 A:GLU170 5.0 45.7 0.1 HG2 A:GLU170 5.0 45.7 0.1

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOMB000141A


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_FMOMB000141A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:43.1 occ:0.11 CL A:6RO401 0.0 43.1 0.1 CL A:6RO401 0.0 43.1 0.1 C4 A:6RO401 1.7 31.8 0.1 C4 A:6RO401 1.7 31.8 0.1 C5 A:6RO401 2.5 36.7 0.1 C5 A:6RO401 2.5 36.7 0.1 C3 A:6RO401 2.6 33.2 0.1 C3 A:6RO401 2.6 33.2 0.1 H1 A:6RO401 2.6 44.0 0.1 H1 A:6RO401 2.6 44.0 0.1 H3 A:6RO401 2.8 39.8 0.1 H3 A:6RO401 2.8 39.8 0.1 HB2 A:GLU170 2.9 40.7 0.4 HB2 A:GLU170 2.9 40.7 0.4 HB2 A:GLU159 3.0 40.8 0.4 HB2 A:GLU159 3.0 40.8 0.4 HB2 A:GLU159 3.1 40.0 0.1 HB2 A:GLU159 3.1 40.0 0.1 HA A:GLU170 3.1 40.8 0.4 HA A:GLU170 3.1 40.8 0.4 HB2 A:GLU170 3.1 41.7 0.1 HB2 A:GLU170 3.1 41.7 0.1 HG3 A:GLU159 3.2 36.3 0.4 HG3 A:GLU159 3.2 36.3 0.4 HA A:GLU170 3.2 41.6 0.1 HA A:GLU170 3.2 41.6 0.1 HA A:GLU159 3.3 39.4 0.1 HA A:GLU159 3.3 39.4 0.1 HG3 A:GLU170 3.3 48.5 0.4 HG3 A:GLU170 3.3 48.5 0.4 HA A:GLU159 3.4 35.8 0.4 HA A:GLU159 3.4 35.8 0.4 HG13 A:ILE145 3.5 37.9 0.4 HG13 A:ILE145 3.5 37.9 0.4 HG3 A:GLU159 3.5 41.4 0.1 HG3 A:GLU159 3.5 41.4 0.1 CB A:GLU170 3.6 33.9 0.4 CB A:GLU170 3.6 33.9 0.4 HG13 A:ILE145 3.6 39.9 0.1 HG13 A:ILE145 3.6 39.9 0.1 HG3 A:GLU170 3.6 45.7 0.1 HG3 A:GLU170 3.6 45.7 0.1 CB A:GLU159 3.7 34.0 0.4 CB A:GLU159 3.7 34.0 0.4 CA A:GLU170 3.7 34.0 0.4 CA A:GLU170 3.7 34.0 0.4 CB A:GLU159 3.8 33.4 0.1 CB A:GLU159 3.8 33.4 0.1 CB A:GLU170 3.8 34.8 0.1 CB A:GLU170 3.8 34.8 0.1 C6 A:6RO401 3.8 41.0 0.1 C6 A:6RO401 3.8 41.0 0.1 CA A:GLU170 3.8 34.6 0.1 CA A:GLU170 3.8 34.6 0.1 CG A:GLU159 3.9 30.3 0.4 CG A:GLU159 3.9 30.3 0.4 O A:HOH673 3.9 51.6 1.0 C2 A:6RO401 3.9 23.8 0.1 C2 A:6RO401 3.9 23.8 0.1 CG A:GLU170 3.9 40.4 0.4 CG A:GLU170 3.9 40.4 0.4 CA A:GLU159 4.0 29.8 0.4 CA A:GLU159 4.0 29.8 0.4 CA A:GLU159 4.0 32.9 0.1 CA A:GLU159 4.0 32.9 0.1 O A:LEU158 4.0 28.9 1.0 CG A:GLU159 4.1 34.5 0.1 CG A:GLU159 4.1 34.5 0.1 N A:GLU170 4.1 27.5 0.4 N A:GLU170 4.1 27.5 0.4 N A:GLU170 4.2 30.8 0.1 N A:GLU170 4.2 30.8 0.1 CG A:GLU170 4.2 38.1 0.1 CG A:GLU170 4.2 38.1 0.1 O A:ARG169 4.3 30.7 0.1 O A:ARG169 4.3 30.7 0.1 O A:ARG169 4.3 29.9 0.4 O A:ARG169 4.3 29.9 0.4 C1 A:6RO401 4.4 41.0 0.1 C1 A:6RO401 4.4 41.0 0.1 C A:ARG169 4.4 27.3 0.1 C A:ARG169 4.4 27.3 0.1 OE2 A:GLU159 4.4 41.5 0.1 OE2 A:GLU159 4.4 41.5 0.1 C A:ARG169 4.4 26.5 0.4 C A:ARG169 4.4 26.5 0.4 CG1 A:ILE145 4.4 31.6 0.4 CG1 A:ILE145 4.4 31.6 0.4 HB3 A:GLU170 4.4 40.7 0.4 HB3 A:GLU170 4.4 40.7 0.4 OE1 A:GLU170 4.5 78.9 0.4 OE1 A:GLU170 4.5 78.9 0.4 N A:GLU159 4.5 26.0 0.4 N A:GLU159 4.5 26.0 0.4 HB3 A:GLU159 4.5 40.8 0.4 HB3 A:GLU159 4.5 40.8 0.4 CG1 A:ILE145 4.5 33.3 0.1 CG1 A:ILE145 4.5 33.3 0.1 C A:LEU158 4.6 27.1 1.0 HG2 A:GLU159 4.6 36.3 0.4 HG2 A:GLU159 4.6 36.3 0.4 N A:GLU159 4.6 27.0 0.1 N A:GLU159 4.6 27.0 0.1 HD12 A:ILE145 4.6 48.5 0.4 HD12 A:ILE145 4.6 48.5 0.4 CD A:GLU170 4.6 57.8 0.4 CD A:GLU170 4.6 57.8 0.4 HB3 A:GLU159 4.6 40.0 0.1 HB3 A:GLU159 4.6 40.0 0.1 H2 A:6RO401 4.6 49.1 0.1 H2 A:6RO401 4.6 49.1 0.1 H A:GLU170 4.7 33.0 0.4 H A:GLU170 4.7 33.0 0.4 HB3 A:GLU170 4.7 41.7 0.1 HB3 A:GLU170 4.7 41.7 0.1 HG22 A:ILE145 4.7 42.3 0.4 HG22 A:ILE145 4.7 42.3 0.4 HG12 A:ILE145 4.7 37.9 0.4 HG12 A:ILE145 4.7 37.9 0.4 HG12 A:ILE145 4.7 39.9 0.1 HG12 A:ILE145 4.7 39.9 0.1 OE2 A:GLU159 4.7 37.5 0.4 OE2 A:GLU159 4.7 37.5 0.4 HG2 A:GLN157 4.7 23.1 0.1 HG2 A:GLN157 4.7 23.1 0.1 HG22 A:ILE145 4.7 42.6 0.1 HG22 A:ILE145 4.7 42.6 0.1 HG2 A:GLU170 4.7 48.5 0.4 HG2 A:GLU170 4.7 48.5 0.4 H A:GLU170 4.7 37.0 0.1 H A:GLU170 4.7 37.0 0.1 H4 A:6RO401 4.8 28.6 0.1 H4 A:6RO401 4.8 28.6 0.1 CD A:GLU159 4.8 48.3 0.4 CD A:GLU159 4.8 48.3 0.4 CD A:GLU159 4.8 42.8 0.1 CD A:GLU159 4.8 42.8 0.1 H A:ILE171 4.8 32.0 0.4 H A:ILE171 4.8 32.0 0.4 H A:LEU160 4.8 33.3 0.1 H A:LEU160 4.8 33.3 0.1 H A:ILE171 4.9 33.0 0.1 H A:ILE171 4.9 33.0 0.1 HG2 A:GLU159 4.9 41.4 0.1 HG2 A:GLU159 4.9 41.4 0.1 CD1 A:ILE145 4.9 40.4 0.4 CD1 A:ILE145 4.9 40.4 0.4 HD11 A:ILE145 5.0 48.5 0.4 HD11 A:ILE145 5.0 48.5 0.4 CD A:GLU170 5.0 49.6 0.1 CD A:GLU170 5.0 49.6 0.1 HG2 A:GLU170 5.0 45.7 0.1 HG2 A:GLU170 5.0 45.7 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