Chlorine in PDB 7mnc: PTP1B L204A

All present enzymatic activity of PTP1B L204A:
3.1.3.48;

The structure of PTP1B L204A, PDB code: 7mnc 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)	37.96 / 1.85
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	87.671, 87.671, 71.176, 90, 90, 120
R / Rfree (%)	17.4 / 20.4

The binding sites of Chlorine atom in the PTP1B L204A (pdb code 7mnc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the PTP1B L204A, PDB code: 7mnc:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the PTP1B L204A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PTP1B L204A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:53.2 occ:1.00 O A:HOH530 2.9 40.1 1.0 NH2 A:ARG254 3.2 30.1 1.0 NH1 A:ARG254 3.3 26.5 1.0 NE A:ARG24 3.5 59.0 1.0 CZ A:ARG254 3.6 27.3 1.0 CA A:GLY259 3.7 28.1 1.0 OH A:TYR20 3.8 37.1 1.0 CD A:ARG24 3.8 51.7 1.0 CG A:ARG24 3.9 45.4 1.0 CZ A:ARG24 4.3 72.8 1.0 O A:GLY259 4.4 26.0 1.0 C A:GLY259 4.4 24.9 1.0 N A:GLY259 4.6 25.1 1.0 NH2 A:ARG24 4.6 72.8 1.0 O A:ILE261 4.6 32.8 1.0 CB A:ARG24 4.8 37.0 1.0 CZ A:TYR20 4.8 36.4 1.0 O A:HOH561 4.8 27.7 1.0 NE A:ARG254 4.9 25.9 1.0

Chlorine binding site 2 out of 5 in the PTP1B L204A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PTP1B L204A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:54.2 occ:1.00 NH2 A:ARG238 3.0 50.9 1.0 NH1 A:ARG238 3.0 55.1 1.0 N A:ASP245 3.1 36.4 1.0 CZ A:ARG238 3.4 53.6 1.0 O A:SER243 3.7 54.6 1.0 CB A:ASP245 3.7 47.0 1.0 O A:ASP245 3.8 34.3 1.0 CA A:ASP245 3.9 43.1 1.0 CA A:VAL244 3.9 44.5 1.0 C A:VAL244 4.0 43.7 1.0 CG2 A:VAL249 4.2 30.6 1.0 C A:ASP245 4.3 41.8 1.0 CB A:LYS248 4.4 37.1 1.0 CG1 A:VAL244 4.6 37.8 1.0 C A:SER243 4.7 48.2 1.0 NE A:ARG238 4.7 50.6 1.0 N A:VAL244 4.8 49.8 1.0 CB A:VAL244 4.9 41.5 1.0

Chlorine binding site 3 out of 5 in the PTP1B L204A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of PTP1B L204A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:42.5 occ:1.00 N A:VAL113 3.1 39.0 1.0 O A:HOH568 3.1 30.7 1.0 CE1 A:HIS175 3.3 31.4 1.0 CA A:ARG112 3.7 39.8 1.0 CB A:VAL113 3.8 38.1 1.0 C A:ARG112 3.9 33.0 1.0 CG2 A:VAL113 3.9 30.6 1.0 CB A:ARG112 3.9 31.5 1.0 NE2 A:HIS175 4.0 30.1 1.0 CA A:VAL113 4.0 26.4 1.0 ND1 A:HIS175 4.4 25.2 1.0 CH2 A:TRP125 4.5 26.5 1.0 CG A:ARG112 4.5 42.7 1.0 O A:ASN111 4.8 25.1 1.0 CE A:MET109 4.9 25.6 1.0 N A:MET114 4.9 34.0 1.0 CZ2 A:TRP125 4.9 23.0 1.0 N A:ARG112 5.0 33.9 1.0

Chlorine binding site 4 out of 5 in the PTP1B L204A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of PTP1B L204A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:51.5 occ:1.00 N A:ASP181 3.3 40.7 1.0 CB A:ASP181 3.8 54.5 1.0 OD2 A:ASP181 3.8 59.2 1.0 CA A:PRO180 4.0 35.1 1.0 CG A:ASP181 4.1 56.3 1.0 C A:PRO180 4.2 33.7 1.0 CA A:ASP181 4.2 44.9 1.0 CB A:PRO180 4.4 38.5 1.0 NH2 A:ARG112 5.0 46.2 1.0

Chlorine binding site 5 out of 5 in the PTP1B L204A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of PTP1B L204A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:48.1 occ:1.00 O A:PRO89 2.9 29.6 1.0 N A:CYS92 3.2 16.3 1.0 O A:HOH535 3.2 21.3 1.0 N A:GLY93 3.2 15.7 1.0 C A:ASN90 3.6 21.8 1.0 CB A:CYS92 3.6 19.8 1.0 CA A:CYS92 3.7 14.1 1.0 O A:ASN90 3.7 19.2 1.0 CA A:ASN90 3.9 21.0 1.0 N A:THR91 3.9 17.4 1.0 C A:CYS92 3.9 14.4 1.0 C A:PRO89 3.9 25.6 1.0 C A:THR91 4.0 16.4 1.0 CA A:GLY93 4.2 14.5 1.0 N A:ASN90 4.3 20.1 1.0 CA A:THR91 4.4 17.9 1.0 CD1 A:PHE135 4.4 20.3 1.0 SG A:CYS92 4.4 23.9 1.0 CE1 A:PHE135 4.7 22.5 1.0 O A:LEU88 4.8 18.8 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