Chlorine in PDB 5qe6: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000608A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000608A:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000608A, PDB code: 5qe6 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)	77.58 / 1.77
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.579, 89.579, 106.221, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 21.2

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000608A (pdb code 5qe6). 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_FMOPL000608A, PDB code: 5qe6:
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_FMOPL000608A


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_FMOPL000608A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:83.3 occ:0.20 CL14 A:JHA401 0.0 83.3 0.2 CL14 A:JHA401 0.0 83.3 0.2 C13 A:JHA401 1.7 58.7 0.2 C13 A:JHA401 1.7 58.7 0.2 O A:HOH565 2.4 32.7 1.0 C12 A:JHA401 2.5 46.5 0.2 C12 A:JHA401 2.5 46.5 0.2 H121 A:JHA401 2.6 55.8 0.2 H121 A:JHA401 2.6 55.8 0.2 HG22 A:THR177 2.7 33.8 1.0 C08 A:JHA401 2.8 43.3 0.2 C08 A:JHA401 2.8 43.3 0.2 H041 A:JHA401 3.0 67.9 0.2 H041 A:JHA401 3.0 67.9 0.2 N05 A:JHA401 3.3 41.6 0.2 N05 A:JHA401 3.3 41.6 0.2 HB A:THR177 3.4 35.0 1.0 O A:HOH561 3.4 34.9 1.0 HG1 A:THR177 3.5 40.9 1.0 O A:HOH557 3.5 46.1 1.0 CG2 A:THR177 3.5 28.2 1.0 HG1 A:THR154 3.5 37.3 1.0 C04 A:JHA401 3.6 56.5 0.2 C04 A:JHA401 3.6 56.5 0.2 HG21 A:THR177 3.7 33.8 1.0 CB A:THR177 3.8 29.1 1.0 C11 A:JHA401 3.9 40.6 0.2 C11 A:JHA401 3.9 40.6 0.2 H032 A:JHA401 3.9 67.6 0.2 H032 A:JHA401 3.9 67.6 0.2 C09 A:JHA401 4.0 40.8 0.2 C09 A:JHA401 4.0 40.8 0.2 OG1 A:THR154 4.0 31.1 1.0 OG1 A:THR177 4.0 34.1 1.0 HG23 A:ILE149 4.2 48.3 1.0 HG23 A:THR177 4.2 33.8 1.0 C03 A:JHA401 4.3 56.4 0.2 C03 A:JHA401 4.3 56.4 0.2 C10 A:JHA401 4.4 44.1 0.2 C10 A:JHA401 4.4 44.1 0.2 H042 A:JHA401 4.5 67.9 0.2 H042 A:JHA401 4.5 67.9 0.2 O A:HOH634 4.6 58.0 1.0 HG22 A:ILE149 4.8 48.3 1.0 C06 A:JHA401 4.8 43.5 0.2 C06 A:JHA401 4.8 43.5 0.2 H031 A:JHA401 4.8 67.6 0.2 H031 A:JHA401 4.8 67.6 0.2 H091 A:JHA401 4.9 48.9 0.2 H091 A:JHA401 4.9 48.9 0.2 CG2 A:ILE149 4.9 40.3 1.0 N15 A:JHA401 5.0 48.8 0.2 N15 A:JHA401 5.0 48.8 0.2 HH22 A:ARG156 5.0 51.8 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000608A


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_FMOPL000608A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:83.3 occ:0.20 CL14 A:JHA401 0.0 83.3 0.2 CL14 A:JHA401 0.0 83.3 0.2 C13 A:JHA401 1.7 58.7 0.2 C13 A:JHA401 1.7 58.7 0.2 O A:HOH565 2.4 32.7 1.0 C12 A:JHA401 2.5 46.5 0.2 C12 A:JHA401 2.5 46.5 0.2 H121 A:JHA401 2.6 55.8 0.2 H121 A:JHA401 2.6 55.8 0.2 HG22 A:THR177 2.7 33.8 1.0 C08 A:JHA401 2.8 43.3 0.2 C08 A:JHA401 2.8 43.3 0.2 H041 A:JHA401 3.0 67.9 0.2 H041 A:JHA401 3.0 67.9 0.2 N05 A:JHA401 3.3 41.6 0.2 N05 A:JHA401 3.3 41.6 0.2 HB A:THR177 3.4 35.0 1.0 O A:HOH561 3.4 34.9 1.0 HG1 A:THR177 3.5 40.9 1.0 O A:HOH557 3.5 46.1 1.0 CG2 A:THR177 3.5 28.2 1.0 HG1 A:THR154 3.5 37.3 1.0 C04 A:JHA401 3.6 56.5 0.2 C04 A:JHA401 3.6 56.5 0.2 HG21 A:THR177 3.7 33.8 1.0 CB A:THR177 3.8 29.1 1.0 C11 A:JHA401 3.9 40.6 0.2 C11 A:JHA401 3.9 40.6 0.2 H032 A:JHA401 3.9 67.6 0.2 H032 A:JHA401 3.9 67.6 0.2 C09 A:JHA401 4.0 40.8 0.2 C09 A:JHA401 4.0 40.8 0.2 OG1 A:THR154 4.0 31.1 1.0 OG1 A:THR177 4.0 34.1 1.0 HG23 A:ILE149 4.2 48.3 1.0 HG23 A:THR177 4.2 33.8 1.0 C03 A:JHA401 4.3 56.4 0.2 C03 A:JHA401 4.3 56.4 0.2 C10 A:JHA401 4.4 44.1 0.2 C10 A:JHA401 4.4 44.1 0.2 H042 A:JHA401 4.5 67.9 0.2 H042 A:JHA401 4.5 67.9 0.2 O A:HOH634 4.6 58.0 1.0 HG22 A:ILE149 4.8 48.3 1.0 C06 A:JHA401 4.8 43.5 0.2 C06 A:JHA401 4.8 43.5 0.2 H031 A:JHA401 4.8 67.6 0.2 H031 A:JHA401 4.8 67.6 0.2 H091 A:JHA401 4.9 48.9 0.2 H091 A:JHA401 4.9 48.9 0.2 CG2 A:ILE149 4.9 40.3 1.0 N15 A:JHA401 5.0 48.8 0.2 N15 A:JHA401 5.0 48.8 0.2 HH22 A:ARG156 5.0 51.8 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