Chlorine in PDB 5qew: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000470B

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000470B:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000470B, PDB code: 5qew 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)	77.56 / 1.83
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.562, 89.562, 106.202, 90.00, 90.00, 120.00
R / Rfree (%)	21.3 / 23.1

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000470B (pdb code 5qew). 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_FMSOA000470B, PDB code: 5qew:
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_FMSOA000470B


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_FMSOA000470B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:52.4 occ:0.15 CL11 A:JMV401 0.0 52.4 0.1 CL11 A:JMV401 0.0 52.4 0.1 HE21 A:GLN262 1.4 63.7 0.3 HE21 A:GLN262 1.4 63.7 0.3 C10 A:JMV401 1.6 37.4 0.1 C10 A:JMV401 1.6 37.4 0.1 OE1 A:GLN262 1.7 57.1 0.3 OE1 A:GLN262 1.7 57.1 0.3 NE2 A:GLN262 1.9 53.1 0.3 NE2 A:GLN262 1.9 53.1 0.3 CD A:GLN262 2.0 43.7 0.3 CD A:GLN262 2.0 43.7 0.3 C12 A:JMV401 2.5 44.9 0.1 C12 A:JMV401 2.5 44.9 0.1 C09 A:JMV401 2.5 35.1 0.1 C09 A:JMV401 2.5 35.1 0.1 HG3 A:GLN262 2.6 42.0 0.1 HG3 A:GLN262 2.6 42.0 0.1 H121 A:JMV401 2.6 53.9 0.1 H121 A:JMV401 2.6 53.9 0.1 H091 A:JMV401 2.7 42.2 0.1 H091 A:JMV401 2.7 42.2 0.1 HE22 A:GLN262 2.7 63.7 0.3 HE22 A:GLN262 2.7 63.7 0.3 O A:HOH606 2.7 26.8 1.0 HB3 A:ALA217 3.4 34.6 1.0 CG A:GLN262 3.5 33.0 0.3 CG A:GLN262 3.5 33.0 0.3 CG A:GLN262 3.5 35.0 0.1 CG A:GLN262 3.5 35.0 0.1 HZ A:PHE182 3.7 41.7 0.1 HZ A:PHE182 3.7 41.7 0.1 C06 A:JMV401 3.7 37.3 0.1 C06 A:JMV401 3.7 37.3 0.1 C08 A:JMV401 3.7 41.0 0.1 C08 A:JMV401 3.7 41.0 0.1 CZ A:PHE182 3.8 34.8 0.1 CZ A:PHE182 3.8 34.8 0.1 HG13 A:ILE219 3.8 37.1 1.0 HA3 A:GLY220 3.8 31.0 1.0 HG3 A:GLN262 3.9 39.6 0.3 HG3 A:GLN262 3.9 39.6 0.3 H A:GLY220 3.9 36.7 1.0 HG2 A:GLN262 3.9 42.0 0.1 HG2 A:GLN262 3.9 42.0 0.1 HG2 A:GLN262 3.9 39.6 0.3 HG2 A:GLN262 3.9 39.6 0.3 CE1 A:PHE182 4.0 43.9 0.1 CE1 A:PHE182 4.0 43.9 0.1 HE22 A:GLN262 4.0 43.6 0.1 HE22 A:GLN262 4.0 43.6 0.1 HE1 A:PHE182 4.0 52.7 0.1 HE1 A:PHE182 4.0 52.7 0.1 HG12 A:ILE219 4.0 37.1 1.0 HB2 A:GLN262 4.1 38.3 0.1 HB2 A:GLN262 4.1 38.3 0.1 OD1 A:ASP181 4.1 42.6 0.1 OD1 A:ASP181 4.1 42.6 0.1 HB1 A:ALA217 4.1 34.6 1.0 CB A:ALA217 4.2 28.8 1.0 C07 A:JMV401 4.2 35.5 0.1 C07 A:JMV401 4.2 35.5 0.1 HB3 A:GLN262 4.2 38.3 0.1 HB3 A:GLN262 4.2 38.3 0.1 CB A:GLN262 4.3 31.9 0.1 CB A:GLN262 4.3 31.9 0.1 HD12 A:ILE219 4.3 45.3 1.0 HB2 A:GLN262 4.3 37.3 0.3 HB2 A:GLN262 4.3 37.3 0.3 CD A:GLN262 4.3 39.7 0.1 CD A:GLN262 4.3 39.7 0.1 H A:ALA217 4.3 28.7 1.0 CG1 A:ILE219 4.4 30.9 1.0 CE2 A:PHE182 4.4 39.6 0.1 CE2 A:PHE182 4.4 39.6 0.1 NE2 A:GLN262 4.4 36.4 0.1 NE2 A:GLN262 4.4 36.4 0.1 CB A:GLN262 4.4 31.1 0.3 CB A:GLN262 4.4 31.1 0.3 N A:GLY220 4.4 30.6 1.0 HB3 A:GLN262 4.4 37.3 0.3 HB3 A:GLN262 4.4 37.3 0.3 O A:HOH524 4.5 53.0 1.0 CA A:GLY220 4.6 25.8 1.0 H081 A:JMV401 4.6 49.2 0.1 H081 A:JMV401 4.6 49.2 0.1 CD1 A:PHE182 4.6 43.5 0.1 CD1 A:PHE182 4.6 43.5 0.1 HE2 A:PHE182 4.6 47.5 0.1 HE2 A:PHE182 4.6 47.5 0.1 H A:ILE219 4.7 29.7 1.0 HB2 A:ALA217 4.7 34.6 1.0 H A:ARG221 4.8 31.2 0.1 H A:ARG221 4.8 31.2 0.1 O05 A:JMV401 4.8 39.1 0.1 O05 A:JMV401 4.8 39.1 0.1 H A:ARG221 4.8 31.1 0.3 H A:ARG221 4.8 31.1 0.3 CD1 A:ILE219 4.9 37.8 1.0 HE21 A:GLN266 4.9 42.3 1.0 HG A:CYS215 5.0 33.6 1.0 HA2 A:GLY220 5.0 31.0 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMSOA000470B


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_FMSOA000470B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:52.4 occ:0.15 CL11 A:JMV401 0.0 52.4 0.1 CL11 A:JMV401 0.0 52.4 0.1 HE21 A:GLN262 1.4 63.7 0.3 HE21 A:GLN262 1.4 63.7 0.3 C10 A:JMV401 1.6 37.4 0.1 C10 A:JMV401 1.6 37.4 0.1 OE1 A:GLN262 1.7 57.1 0.3 OE1 A:GLN262 1.7 57.1 0.3 NE2 A:GLN262 1.9 53.1 0.3 NE2 A:GLN262 1.9 53.1 0.3 CD A:GLN262 2.0 43.7 0.3 CD A:GLN262 2.0 43.7 0.3 C12 A:JMV401 2.5 44.9 0.1 C12 A:JMV401 2.5 44.9 0.1 C09 A:JMV401 2.5 35.1 0.1 C09 A:JMV401 2.5 35.1 0.1 HG3 A:GLN262 2.6 42.0 0.1 HG3 A:GLN262 2.6 42.0 0.1 H121 A:JMV401 2.6 53.9 0.1 H121 A:JMV401 2.6 53.9 0.1 H091 A:JMV401 2.7 42.2 0.1 H091 A:JMV401 2.7 42.2 0.1 HE22 A:GLN262 2.7 63.7 0.3 HE22 A:GLN262 2.7 63.7 0.3 O A:HOH606 2.7 26.8 1.0 HB3 A:ALA217 3.4 34.6 1.0 CG A:GLN262 3.5 33.0 0.3 CG A:GLN262 3.5 33.0 0.3 CG A:GLN262 3.5 35.0 0.1 CG A:GLN262 3.5 35.0 0.1 HZ A:PHE182 3.7 41.7 0.1 HZ A:PHE182 3.7 41.7 0.1 C06 A:JMV401 3.7 37.3 0.1 C06 A:JMV401 3.7 37.3 0.1 C08 A:JMV401 3.7 41.0 0.1 C08 A:JMV401 3.7 41.0 0.1 CZ A:PHE182 3.8 34.8 0.1 CZ A:PHE182 3.8 34.8 0.1 HG13 A:ILE219 3.8 37.1 1.0 HA3 A:GLY220 3.8 31.0 1.0 HG3 A:GLN262 3.9 39.6 0.3 HG3 A:GLN262 3.9 39.6 0.3 H A:GLY220 3.9 36.7 1.0 HG2 A:GLN262 3.9 42.0 0.1 HG2 A:GLN262 3.9 42.0 0.1 HG2 A:GLN262 3.9 39.6 0.3 HG2 A:GLN262 3.9 39.6 0.3 CE1 A:PHE182 4.0 43.9 0.1 CE1 A:PHE182 4.0 43.9 0.1 HE22 A:GLN262 4.0 43.6 0.1 HE22 A:GLN262 4.0 43.6 0.1 HE1 A:PHE182 4.0 52.7 0.1 HE1 A:PHE182 4.0 52.7 0.1 HG12 A:ILE219 4.0 37.1 1.0 HB2 A:GLN262 4.1 38.3 0.1 HB2 A:GLN262 4.1 38.3 0.1 OD1 A:ASP181 4.1 42.6 0.1 OD1 A:ASP181 4.1 42.6 0.1 HB1 A:ALA217 4.1 34.6 1.0 CB A:ALA217 4.2 28.8 1.0 C07 A:JMV401 4.2 35.5 0.1 C07 A:JMV401 4.2 35.5 0.1 HB3 A:GLN262 4.2 38.3 0.1 HB3 A:GLN262 4.2 38.3 0.1 CB A:GLN262 4.3 31.9 0.1 CB A:GLN262 4.3 31.9 0.1 HD12 A:ILE219 4.3 45.3 1.0 HB2 A:GLN262 4.3 37.3 0.3 HB2 A:GLN262 4.3 37.3 0.3 CD A:GLN262 4.3 39.7 0.1 CD A:GLN262 4.3 39.7 0.1 H A:ALA217 4.3 28.7 1.0 CG1 A:ILE219 4.4 30.9 1.0 CE2 A:PHE182 4.4 39.6 0.1 CE2 A:PHE182 4.4 39.6 0.1 NE2 A:GLN262 4.4 36.4 0.1 NE2 A:GLN262 4.4 36.4 0.1 CB A:GLN262 4.4 31.1 0.3 CB A:GLN262 4.4 31.1 0.3 N A:GLY220 4.4 30.6 1.0 HB3 A:GLN262 4.4 37.3 0.3 HB3 A:GLN262 4.4 37.3 0.3 O A:HOH524 4.5 53.0 1.0 CA A:GLY220 4.6 25.8 1.0 H081 A:JMV401 4.6 49.2 0.1 H081 A:JMV401 4.6 49.2 0.1 CD1 A:PHE182 4.6 43.5 0.1 CD1 A:PHE182 4.6 43.5 0.1 HE2 A:PHE182 4.6 47.5 0.1 HE2 A:PHE182 4.6 47.5 0.1 H A:ILE219 4.7 29.7 1.0 HB2 A:ALA217 4.7 34.6 1.0 H A:ARG221 4.8 31.2 0.1 H A:ARG221 4.8 31.2 0.1 O05 A:JMV401 4.8 39.1 0.1 O05 A:JMV401 4.8 39.1 0.1 H A:ARG221 4.8 31.1 0.3 H A:ARG221 4.8 31.1 0.3 CD1 A:ILE219 4.9 37.8 1.0 HE21 A:GLN266 4.9 42.3 1.0 HG A:CYS215 5.0 33.6 1.0 HA2 A:GLY220 5.0 31.0 1.0

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