Chlorine in PDB 5qe9: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000232A

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000232A:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000232A, PDB code: 5qe9 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)	44.92 / 1.69
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.846, 89.846, 106.709, 90.00, 90.00, 120.00
R / Rfree (%)	18.6 / 20.7

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000232A (pdb code 5qe9). 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_FMOPL000232A, PDB code: 5qe9:
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_FMOPL000232A


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_FMOPL000232A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:71.1 occ:0.19 CL15 A:JHP401 0.0 71.1 0.2 CL15 A:JHP401 0.0 71.1 0.2 HE2 A:MET282 1.4 97.6 0.3 HE2 A:MET282 1.4 97.6 0.3 C04 A:JHP401 1.6 47.2 0.2 C04 A:JHP401 1.6 47.2 0.2 CE A:MET282 2.0 81.3 0.3 CE A:MET282 2.0 81.3 0.3 HE1 A:MET282 2.1 97.6 0.3 HE1 A:MET282 2.1 97.6 0.3 HG2 A:PRO241 2.2 55.7 0.3 HG2 A:PRO241 2.2 55.7 0.3 HE3 A:MET282 2.4 97.6 0.3 HE3 A:MET282 2.4 97.6 0.3 C03 A:JHP401 2.5 36.9 0.2 C03 A:JHP401 2.5 36.9 0.2 C05 A:JHP401 2.7 44.4 0.2 C05 A:JHP401 2.7 44.4 0.2 HG3 A:PRO241 2.8 55.7 0.2 HG3 A:PRO241 2.8 55.7 0.2 H031 A:JHP401 2.9 44.2 0.2 H031 A:JHP401 2.9 44.2 0.2 CG A:PRO241 2.9 46.4 0.3 CG A:PRO241 2.9 46.4 0.3 H091 A:JHP401 3.0 54.2 0.2 H091 A:JHP401 3.0 54.2 0.2 HG3 A:PRO241 3.0 55.7 0.3 HG3 A:PRO241 3.0 55.7 0.3 HB3 A:PRO241 3.5 49.2 0.2 HB3 A:PRO241 3.5 49.2 0.2 C07 A:JHP401 3.5 47.2 0.2 C07 A:JHP401 3.5 47.2 0.2 HB3 A:PRO241 3.5 50.1 0.3 HB3 A:PRO241 3.5 50.1 0.3 N09 A:JHP401 3.5 45.2 0.2 N09 A:JHP401 3.5 45.2 0.2 CB A:PRO241 3.6 41.7 0.3 CB A:PRO241 3.6 41.7 0.3 CG A:PRO241 3.6 46.4 0.2 CG A:PRO241 3.6 46.4 0.2 N02 A:JHP401 3.6 47.8 0.2 N02 A:JHP401 3.6 47.8 0.2 SD A:MET282 3.6 73.9 0.3 SD A:MET282 3.6 73.9 0.3 HB2 A:PRO241 3.7 50.1 0.3 HB2 A:PRO241 3.7 50.1 0.3 N06 A:JHP401 3.7 59.9 0.2 N06 A:JHP401 3.7 59.9 0.2 CB A:PRO241 3.9 41.0 0.2 CB A:PRO241 3.9 41.0 0.2 HG3 A:MET282 3.9 79.8 0.2 HG3 A:MET282 3.9 79.8 0.2 HB2 A:PRO241 4.0 49.2 0.2 HB2 A:PRO241 4.0 49.2 0.2 O A:MET235 4.0 34.7 0.3 O A:MET235 4.0 34.7 0.3 HG2 A:PRO241 4.0 55.7 0.2 HG2 A:PRO241 4.0 55.7 0.2 CD A:PRO241 4.2 38.5 0.3 CD A:PRO241 4.2 38.5 0.3 O A:MET235 4.2 40.7 0.2 O A:MET235 4.2 40.7 0.2 HG2 A:MET282 4.3 79.8 0.2 HG2 A:MET282 4.3 79.8 0.2 SD A:MET282 4.3 74.0 0.2 SD A:MET282 4.3 74.0 0.2 CG A:MET282 4.3 66.5 0.2 CG A:MET282 4.3 66.5 0.2 HD2 A:PRO241 4.4 46.2 0.3 HD2 A:PRO241 4.4 46.2 0.3 HD3 A:PRO241 4.5 46.2 0.3 HD3 A:PRO241 4.5 46.2 0.3 HB3 A:MET235 4.5 36.7 0.3 HB3 A:MET235 4.5 36.7 0.3 HD3 A:PRO241 4.5 47.0 0.2 HD3 A:PRO241 4.5 47.0 0.2 HB3 A:MET235 4.6 40.3 0.2 HB3 A:MET235 4.6 40.3 0.2 O08 A:JHP401 4.6 51.9 0.2 O08 A:JHP401 4.6 51.9 0.2 HG2 A:MET282 4.6 84.4 0.3 HG2 A:MET282 4.6 84.4 0.3 CD A:PRO241 4.7 39.2 0.2 CD A:PRO241 4.7 39.2 0.2 CG A:MET282 4.8 70.3 0.3 CG A:MET282 4.8 70.3 0.3 HE1 A:MET235 4.8 57.6 0.3 HE1 A:MET235 4.8 57.6 0.3 C01 A:JHP401 4.9 54.2 0.2 C01 A:JHP401 4.9 54.2 0.2 C10 A:JHP401 4.9 56.2 0.2 C10 A:JHP401 4.9 56.2 0.2 HG3 A:MET282 4.9 84.4 0.3 HG3 A:MET282 4.9 84.4 0.3 HA A:ASP236 4.9 35.1 0.3 HA A:ASP236 4.9 35.1 0.3 C A:MET235 4.9 33.2 0.3 C A:MET235 4.9 33.2 0.3

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_FMOPL000232A


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_FMOPL000232A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:71.1 occ:0.19 CL15 A:JHP401 0.0 71.1 0.2 CL15 A:JHP401 0.0 71.1 0.2 HE2 A:MET282 1.4 97.6 0.3 HE2 A:MET282 1.4 97.6 0.3 C04 A:JHP401 1.6 47.2 0.2 C04 A:JHP401 1.6 47.2 0.2 CE A:MET282 2.0 81.3 0.3 CE A:MET282 2.0 81.3 0.3 HE1 A:MET282 2.1 97.6 0.3 HE1 A:MET282 2.1 97.6 0.3 HG2 A:PRO241 2.2 55.7 0.3 HG2 A:PRO241 2.2 55.7 0.3 HE3 A:MET282 2.4 97.6 0.3 HE3 A:MET282 2.4 97.6 0.3 C03 A:JHP401 2.5 36.9 0.2 C03 A:JHP401 2.5 36.9 0.2 C05 A:JHP401 2.7 44.4 0.2 C05 A:JHP401 2.7 44.4 0.2 HG3 A:PRO241 2.8 55.7 0.2 HG3 A:PRO241 2.8 55.7 0.2 H031 A:JHP401 2.9 44.2 0.2 H031 A:JHP401 2.9 44.2 0.2 CG A:PRO241 2.9 46.4 0.3 CG A:PRO241 2.9 46.4 0.3 H091 A:JHP401 3.0 54.2 0.2 H091 A:JHP401 3.0 54.2 0.2 HG3 A:PRO241 3.0 55.7 0.3 HG3 A:PRO241 3.0 55.7 0.3 HB3 A:PRO241 3.5 49.2 0.2 HB3 A:PRO241 3.5 49.2 0.2 C07 A:JHP401 3.5 47.2 0.2 C07 A:JHP401 3.5 47.2 0.2 HB3 A:PRO241 3.5 50.1 0.3 HB3 A:PRO241 3.5 50.1 0.3 N09 A:JHP401 3.5 45.2 0.2 N09 A:JHP401 3.5 45.2 0.2 CB A:PRO241 3.6 41.7 0.3 CB A:PRO241 3.6 41.7 0.3 CG A:PRO241 3.6 46.4 0.2 CG A:PRO241 3.6 46.4 0.2 N02 A:JHP401 3.6 47.8 0.2 N02 A:JHP401 3.6 47.8 0.2 SD A:MET282 3.6 73.9 0.3 SD A:MET282 3.6 73.9 0.3 HB2 A:PRO241 3.7 50.1 0.3 HB2 A:PRO241 3.7 50.1 0.3 N06 A:JHP401 3.7 59.9 0.2 N06 A:JHP401 3.7 59.9 0.2 CB A:PRO241 3.9 41.0 0.2 CB A:PRO241 3.9 41.0 0.2 HG3 A:MET282 3.9 79.8 0.2 HG3 A:MET282 3.9 79.8 0.2 HB2 A:PRO241 4.0 49.2 0.2 HB2 A:PRO241 4.0 49.2 0.2 O A:MET235 4.0 34.7 0.3 O A:MET235 4.0 34.7 0.3 HG2 A:PRO241 4.0 55.7 0.2 HG2 A:PRO241 4.0 55.7 0.2 CD A:PRO241 4.2 38.5 0.3 CD A:PRO241 4.2 38.5 0.3 O A:MET235 4.2 40.7 0.2 O A:MET235 4.2 40.7 0.2 HG2 A:MET282 4.3 79.8 0.2 HG2 A:MET282 4.3 79.8 0.2 SD A:MET282 4.3 74.0 0.2 SD A:MET282 4.3 74.0 0.2 CG A:MET282 4.3 66.5 0.2 CG A:MET282 4.3 66.5 0.2 HD2 A:PRO241 4.4 46.2 0.3 HD2 A:PRO241 4.4 46.2 0.3 HD3 A:PRO241 4.5 46.2 0.3 HD3 A:PRO241 4.5 46.2 0.3 HB3 A:MET235 4.5 36.7 0.3 HB3 A:MET235 4.5 36.7 0.3 HD3 A:PRO241 4.5 47.0 0.2 HD3 A:PRO241 4.5 47.0 0.2 HB3 A:MET235 4.6 40.3 0.2 HB3 A:MET235 4.6 40.3 0.2 O08 A:JHP401 4.6 51.9 0.2 O08 A:JHP401 4.6 51.9 0.2 HG2 A:MET282 4.6 84.4 0.3 HG2 A:MET282 4.6 84.4 0.3 CD A:PRO241 4.7 39.2 0.2 CD A:PRO241 4.7 39.2 0.2 CG A:MET282 4.8 70.3 0.3 CG A:MET282 4.8 70.3 0.3 HE1 A:MET235 4.8 57.6 0.3 HE1 A:MET235 4.8 57.6 0.3 C01 A:JHP401 4.9 54.2 0.2 C01 A:JHP401 4.9 54.2 0.2 C10 A:JHP401 4.9 56.2 0.2 C10 A:JHP401 4.9 56.2 0.2 HG3 A:MET282 4.9 84.4 0.3 HG3 A:MET282 4.9 84.4 0.3 HA A:ASP236 4.9 35.1 0.3 HA A:ASP236 4.9 35.1 0.3 C A:MET235 4.9 33.2 0.3 C A:MET235 4.9 33.2 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