Chlorine in PDB 7mkz: PTP1B F225Y Mutant, Open State

All present enzymatic activity of PTP1B F225Y Mutant, Open State:
3.1.3.48;

The structure of PTP1B F225Y Mutant, Open State, PDB code: 7mkz 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)	38.34 / 1.40
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.552, 88.552, 72.643, 90, 90, 120
R / Rfree (%)	15.6 / 17.3

The binding sites of Chlorine atom in the PTP1B F225Y Mutant, Open State (pdb code 7mkz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the PTP1B F225Y Mutant, Open State, PDB code: 7mkz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the PTP1B F225Y Mutant, Open State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PTP1B F225Y Mutant, Open State within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:32.3 occ:1.00 NH2 A:ARG254 3.2 20.4 1.0 NH1 A:ARG254 3.3 20.9 1.0 NE2 A:GLN262 3.3 18.5 0.6 NE A:ARG24 3.4 41.3 1.0 O A:HOH676 3.6 35.8 1.0 CZ A:ARG254 3.7 20.3 1.0 CA A:GLY259 3.8 17.4 1.0 C1 A:GOL403 3.8 58.6 1.0 CG A:ARG24 3.9 30.4 1.0 O A:HOH684 3.9 47.6 1.0 O1 A:GOL403 3.9 43.0 1.0 OH A:TYR20 4.0 23.9 1.0 CD A:ARG24 4.0 40.1 1.0 CZ A:ARG24 4.3 58.4 1.0 NH2 A:ARG24 4.3 57.7 1.0 C2 A:GOL403 4.4 50.1 1.0 C A:GLY259 4.5 18.5 1.0 O A:GLY259 4.5 18.6 1.0 CD A:GLN262 4.6 26.5 0.6 N A:GLY259 4.6 16.5 1.0 CB A:ARG24 4.7 28.3 1.0 O A:ILE261 4.7 20.1 1.0 O A:HOH644 4.7 18.6 1.0 O A:HOH719 4.9 44.7 1.0 NE A:ARG254 4.9 18.1 1.0 CZ A:TYR20 5.0 25.2 1.0

Chlorine binding site 2 out of 4 in the PTP1B F225Y Mutant, Open State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PTP1B F225Y Mutant, Open State within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:29.6 occ:1.00 N A:LYS39 3.3 20.7 1.0 CD A:PRO38 3.5 20.0 1.0 CG A:LYS39 3.6 25.8 1.0 N A:PRO38 3.7 19.4 1.0 CB A:LYS39 3.7 24.4 1.0 CB A:LEU37 3.9 18.7 1.0 CB A:PRO38 4.0 22.5 1.0 CD A:LYS39 4.1 30.4 1.0 CA A:LYS39 4.1 19.8 1.0 CG A:PRO38 4.1 26.6 1.0 CA A:PRO38 4.2 20.2 1.0 C A:PRO38 4.2 21.6 1.0 C A:LEU37 4.3 19.4 1.0 CD2 A:LEU37 4.4 22.7 1.0 CA A:LEU37 4.5 18.3 1.0 CE A:LYS39 4.6 34.6 1.0 CG A:LEU37 4.6 19.6 1.0 CD1 A:LEU37 4.8 21.9 1.0 O A:LEU37 5.0 17.2 1.0

Chlorine binding site 3 out of 4 in the PTP1B F225Y Mutant, Open State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of PTP1B F225Y Mutant, Open State within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:32.4 occ:1.00 N A:VAL113 3.1 24.8 1.0 O A:HOH599 3.1 27.1 1.0 O A:HOH697 3.2 34.2 1.0 CE1 A:HIS175 3.5 21.7 1.0 CG2 A:VAL113 3.7 22.9 1.0 CA A:ARG112 3.7 26.5 1.0 CB A:VAL113 3.7 27.4 1.0 C A:ARG112 3.9 24.9 1.0 O A:HOH700 4.0 35.0 1.0 CA A:VAL113 4.0 18.4 1.0 CB A:ARG112 4.0 27.1 1.0 NE2 A:HIS175 4.1 18.9 1.0 O A:HOH734 4.5 37.9 1.0 CH2 A:TRP125 4.5 16.6 1.0 CG A:ARG112 4.6 31.3 1.0 O A:HOH724 4.6 48.8 1.0 ND1 A:HIS175 4.7 19.3 1.0 O A:ASN111 4.8 19.6 1.0 CE A:MET109 4.8 18.7 1.0 CZ2 A:TRP125 4.9 16.5 1.0 N A:ARG112 5.0 22.0 1.0

Chlorine binding site 4 out of 4 in the PTP1B F225Y Mutant, Open State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of PTP1B F225Y Mutant, Open State within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:37.1 occ:1.00 O3 A:GOL401 2.7 52.0 1.0 N A:ASP245 3.2 27.2 1.0 NH2 A:ARG238 3.2 32.5 1.0 NH1 A:ARG238 3.4 39.8 1.0 O A:SER243 3.7 38.1 1.0 CB A:ASP245 3.7 27.4 1.0 CZ A:ARG238 3.8 41.1 1.0 O A:ASP245 3.9 25.4 1.0 C3 A:GOL401 3.9 36.8 1.0 CA A:ASP245 3.9 25.6 1.0 CA A:VAL244 4.0 29.7 1.0 C A:VAL244 4.1 30.9 1.0 CG2 A:VAL249 4.2 23.7 1.0 CB A:LYS248 4.3 23.4 1.0 C A:ASP245 4.3 25.5 1.0 CD A:LYS248 4.4 41.8 1.0 C2 A:GOL401 4.6 48.1 1.0 C A:SER243 4.6 37.6 1.0 N A:VAL244 4.8 33.4 1.0 CG1 A:VAL244 4.8 29.5 1.0 C1 A:GOL401 4.9 48.1 1.0 CG A:LYS248 4.9 28.5 1.0 CB A:VAL244 5.0 29.1 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