Chlorine in PDB 8skl: PTP1B in Complex with 182

All present enzymatic activity of PTP1B in Complex with 182:
3.1.3.48;

The structure of PTP1B in Complex with 182, PDB code: 8skl was solved by J.J.Babon, H.Chen, T.Tiganis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.98 / 1.55
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	87.961, 87.961, 104.345, 90, 90, 120
R / Rfree (%)	17.6 / 19.4

The structure of PTP1B in Complex with 182 also contains other interesting chemical elements:

Sodium	(Na)	1 atom
Fluorine	(F)	1 atom

The binding sites of Chlorine atom in the PTP1B in Complex with 182 (pdb code 8skl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the PTP1B in Complex with 182, PDB code: 8skl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the PTP1B in Complex with 182


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PTP1B in Complex with 182 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:55.8 occ:1.00 N A:LYS116 3.0 23.5 1.0 NH2 A:ARG112 3.6 44.4 1.0 CA A:LYS116 3.6 24.8 1.0 C A:GLU115 4.0 22.2 1.0 CA A:GLU115 4.1 22.4 1.0 CG A:LYS116 4.3 28.9 1.0 CL A:CL402 4.6 42.1 1.0 CB A:LYS116 4.6 26.5 1.0 CZ A:ARG112 4.7 46.4 1.0 N A:GLY117 4.7 28.0 1.0 C A:LYS116 4.7 26.2 1.0 CB A:GLU115 4.8 27.0 1.0 NH1 A:ARG112 4.9 41.8 1.0

Chlorine binding site 2 out of 2 in the PTP1B in Complex with 182


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PTP1B in Complex with 182 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:42.1 occ:1.00 N A:ASP181 2.9 20.9 1.0 O A:HOH692 3.4 39.0 1.0 CA A:PRO180 3.5 22.0 1.0 CB A:GLU115 3.6 27.0 1.0 CB A:ASP181 3.6 22.9 1.0 C A:PRO180 3.7 21.2 1.0 CB A:PRO180 3.7 26.3 1.0 CA A:ASP181 3.8 21.5 1.0 CD A:GLU115 3.9 23.1 1.0 CG A:GLU115 3.9 28.1 1.0 CG A:LYS116 4.1 28.9 1.0 OE1 A:GLU115 4.2 25.3 1.0 OE2 A:GLU115 4.2 22.4 1.0 CD A:LYS116 4.4 35.3 1.0 CE A:LYS116 4.5 39.7 1.0 CA A:GLU115 4.5 22.4 1.0 NH2 A:ARG112 4.5 44.4 1.0 O A:HOH589 4.5 30.0 1.0 O A:ASP181 4.5 24.1 1.0 CL A:CL401 4.6 55.8 1.0 N A:LYS116 4.6 23.5 1.0 C A:ASP181 4.7 24.9 1.0 N A:PRO180 4.8 21.3 1.0 C A:GLU115 4.9 22.2 1.0 O A:PRO180 4.9 22.0 1.0 CG A:PRO180 5.0 27.5 1.0

S.Liang, E.Tran, X.Du, J.Dong, H.Sudholz, H.Chen, Z.Qu, N.Huntington, J.Babon, N.Kershaw, Z.Y.Zhang, J.Baell, F.Wiede, T.Tiganis. A Small Molecule Inhibitor of PTP1B and PTPN2 Enhances T Cell Anti-Tumor Immunity. Biorxiv 2023.
ISSN: ISSN 2692-8205
PubMed: 37397992
DOI: 10.1101/2023.06.16.545220