Chlorine in PDB 5qfa: Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B:
3.1.3.48;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B, PDB code: 5qfa 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)	45.27 / 1.74
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.534, 90.534, 106.908, 90.00, 90.00, 120.00
R / Rfree (%)	20.2 / 22.4

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B (pdb code 5qfa). 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_XST00000752B, PDB code: 5qfa:
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_XST00000752B


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_XST00000752B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:64.9 occ:0.39 CL10 A:JNG401 0.0 64.9 0.4 CL10 A:JNG401 0.0 64.9 0.4 C09 A:JNG401 1.6 44.0 0.4 C09 A:JNG401 1.6 44.0 0.4 C08 A:JNG401 2.5 41.0 0.4 C08 A:JNG401 2.5 41.0 0.4 C11 A:JNG401 2.5 40.0 0.4 C11 A:JNG401 2.5 40.0 0.4 H081 A:JNG401 2.7 49.2 0.4 H081 A:JNG401 2.7 49.2 0.4 H111 A:JNG401 2.7 48.0 0.4 H111 A:JNG401 2.7 48.0 0.4 HD21 A:ASN42 2.8 62.5 0.4 HD21 A:ASN42 2.8 62.5 0.4 ND2 A:ASN42 3.3 52.1 0.4 ND2 A:ASN42 3.3 52.1 0.4 OD1 A:ASN42 3.6 48.9 0.4 OD1 A:ASN42 3.6 48.9 0.4 C07 A:JNG401 3.7 48.4 0.4 C07 A:JNG401 3.7 48.4 0.4 CG A:ASN42 3.7 57.5 0.4 CG A:ASN42 3.7 57.5 0.4 C12 A:JNG401 3.8 36.2 0.4 C12 A:JNG401 3.8 36.2 0.4 HD22 A:ASN42 3.9 62.5 0.4 HD22 A:ASN42 3.9 62.5 0.4 HB3 A:ASN42 4.2 43.6 0.1 HB3 A:ASN42 4.2 43.6 0.1 C06 A:JNG401 4.3 40.8 0.4 C06 A:JNG401 4.3 40.8 0.4 HD22 A:ASN42 4.5 50.6 0.1 HD22 A:ASN42 4.5 50.6 0.1 HB2 A:ASN42 4.5 43.6 0.1 HB2 A:ASN42 4.5 43.6 0.1 H071 A:JNG401 4.6 58.1 0.4 H071 A:JNG401 4.6 58.1 0.4 H121 A:JNG401 4.7 43.5 0.4 H121 A:JNG401 4.7 43.5 0.4 HB3 A:ASN42 4.8 40.1 0.4 HB3 A:ASN42 4.8 40.1 0.4 CB A:ASN42 4.8 36.3 0.1 CB A:ASN42 4.8 36.3 0.1 CB A:ASN42 4.9 33.4 0.4 CB A:ASN42 4.9 33.4 0.4

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of PTP1B in Complex with COMPOUND_XST00000752B


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_XST00000752B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:64.9 occ:0.39 CL10 A:JNG401 0.0 64.9 0.4 CL10 A:JNG401 0.0 64.9 0.4 C09 A:JNG401 1.6 44.0 0.4 C09 A:JNG401 1.6 44.0 0.4 C08 A:JNG401 2.5 41.0 0.4 C08 A:JNG401 2.5 41.0 0.4 C11 A:JNG401 2.5 40.0 0.4 C11 A:JNG401 2.5 40.0 0.4 H081 A:JNG401 2.7 49.2 0.4 H081 A:JNG401 2.7 49.2 0.4 H111 A:JNG401 2.7 48.0 0.4 H111 A:JNG401 2.7 48.0 0.4 HD21 A:ASN42 2.8 62.5 0.4 HD21 A:ASN42 2.8 62.5 0.4 ND2 A:ASN42 3.3 52.1 0.4 ND2 A:ASN42 3.3 52.1 0.4 OD1 A:ASN42 3.6 48.9 0.4 OD1 A:ASN42 3.6 48.9 0.4 C07 A:JNG401 3.7 48.4 0.4 C07 A:JNG401 3.7 48.4 0.4 CG A:ASN42 3.7 57.5 0.4 CG A:ASN42 3.7 57.5 0.4 C12 A:JNG401 3.8 36.2 0.4 C12 A:JNG401 3.8 36.2 0.4 HD22 A:ASN42 3.9 62.5 0.4 HD22 A:ASN42 3.9 62.5 0.4 HB3 A:ASN42 4.2 43.6 0.1 HB3 A:ASN42 4.2 43.6 0.1 C06 A:JNG401 4.3 40.8 0.4 C06 A:JNG401 4.3 40.8 0.4 HD22 A:ASN42 4.5 50.6 0.1 HD22 A:ASN42 4.5 50.6 0.1 HB2 A:ASN42 4.5 43.6 0.1 HB2 A:ASN42 4.5 43.6 0.1 H071 A:JNG401 4.6 58.1 0.4 H071 A:JNG401 4.6 58.1 0.4 H121 A:JNG401 4.7 43.5 0.4 H121 A:JNG401 4.7 43.5 0.4 HB3 A:ASN42 4.8 40.1 0.4 HB3 A:ASN42 4.8 40.1 0.4 CB A:ASN42 4.8 36.3 0.1 CB A:ASN42 4.8 36.3 0.1 CB A:ASN42 4.9 33.4 0.4 CB A:ASN42 4.9 33.4 0.4

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