Chlorine in PDB 7mn7: PTP1B F225Y in Complex with TCS401

All present enzymatic activity of PTP1B F225Y in Complex with TCS401:
3.1.3.48;

The structure of PTP1B F225Y in Complex with TCS401, PDB code: 7mn7 was solved by K.R.Torgeson, R.Page, W.Peti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.33 / 1.95
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.515, 88.515, 104.231, 90, 90, 120
R / Rfree (%)	15.6 / 19

The binding sites of Chlorine atom in the PTP1B F225Y in Complex with TCS401 (pdb code 7mn7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the PTP1B F225Y in Complex with TCS401, PDB code: 7mn7:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the PTP1B F225Y in Complex with TCS401


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PTP1B F225Y in Complex with TCS401 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:40.9 occ:1.00 NH2 A:ARG254 3.3 23.4 1.0 NE A:ARG24 3.3 54.4 1.0 NH1 A:ARG254 3.3 27.7 1.0 CA A:GLY259 3.6 23.2 1.0 NE2 A:GLN262 3.6 23.5 1.0 CZ A:ARG254 3.7 29.8 1.0 O A:HOH661 3.8 35.9 1.0 CG A:ARG24 3.8 37.0 1.0 CD A:ARG24 3.9 38.9 1.0 OH A:TYR20 3.9 26.2 1.0 O A:HOH662 4.0 51.3 1.0 CZ A:ARG24 4.3 65.0 1.0 NH2 A:ARG24 4.4 56.5 1.0 C A:GLY259 4.4 24.9 1.0 O A:GLY259 4.4 24.6 1.0 N A:GLY259 4.5 24.9 1.0 CB A:ARG24 4.6 34.1 1.0 O A:ILE261 4.7 22.6 1.0 O A:HOH635 4.7 24.7 1.0 CD A:GLN262 4.8 30.1 1.0 CZ A:TYR20 4.8 30.0 1.0 NE A:ARG254 5.0 24.4 1.0

Chlorine binding site 2 out of 3 in the PTP1B F225Y in Complex with TCS401


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PTP1B F225Y in Complex with TCS401 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:51.5 occ:1.00 N A:LYS39 3.1 31.9 1.0 CD A:PRO38 3.3 40.2 1.0 CG A:LYS39 3.4 34.5 1.0 N A:PRO38 3.5 37.5 1.0 CB A:LYS39 3.6 32.2 1.0 CB A:LEU37 3.9 32.6 1.0 CB A:PRO38 3.9 35.0 1.0 CA A:LYS39 4.0 34.2 1.0 C A:PRO38 4.0 32.5 1.0 CA A:PRO38 4.0 35.9 1.0 CG A:PRO38 4.1 39.2 1.0 C A:LEU37 4.1 40.7 1.0 CD A:LYS39 4.2 36.3 1.0 CA A:LEU37 4.4 29.1 1.0 CE A:LYS39 4.5 36.3 1.0 CD2 A:LEU37 4.6 33.2 1.0 CG A:LEU37 4.7 34.1 1.0 O A:LEU37 4.9 32.8 1.0 CD1 A:LEU37 5.0 32.8 1.0

Chlorine binding site 3 out of 3 in the PTP1B F225Y in Complex with TCS401


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of PTP1B F225Y in Complex with TCS401 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:30.7 occ:1.00 NH2 A:ARG45 3.0 23.0 1.0 N A:ALA122 3.5 23.1 1.0 NH1 A:ARG45 3.5 26.9 1.0 C A:CYS121 3.6 25.9 1.0 CD A:PRO89 3.7 25.1 1.0 CZ A:ARG45 3.7 25.3 1.0 CA A:ALA122 3.8 25.0 1.0 O A:CYS121 4.0 25.0 1.0 CB A:ALA122 4.0 24.7 1.0 O A:LEU119 4.1 29.7 1.0 CG A:PRO89 4.1 27.4 1.0 O A:PRO87 4.2 23.5 1.0 CA A:CYS121 4.2 25.3 1.0 N A:CYS121 4.2 24.4 1.0 O A:HOH638 4.3 36.1 1.0 CA A:LEU88 4.4 26.7 1.0 CD2 A:LEU88 4.5 22.7 1.0 N A:PRO89 4.5 28.0 1.0 CB A:LEU119 4.6 25.6 1.0 C A:LEU119 4.7 28.1 1.0 C A:LEU88 4.8 24.6 1.0 C A:LYS120 5.0 26.4 1.0

K.R.Torgeson, M.W.Clarkson, D.Granata, K.Lindorff-Larsen, R.Page, W.Peti. Conserved Conformational Dynamics Determine Enzyme Activity. Sci Adv V. 8 O5546 2022.
ISSN: ESSN 2375-2548
PubMed: 35921420
DOI: 10.1126/SCIADV.ABO5546