Chlorine in PDB 2f6f: The Structure of the S295F Mutant of Human PTP1B

All present enzymatic activity of The Structure of the S295F Mutant of Human PTP1B:
3.1.3.48;

The structure of The Structure of the S295F Mutant of Human PTP1B, PDB code: 2f6f was solved by J.Montalibet, K.Skorey, D.Mckay, G.Scapin, E.Asante-Appiah, B.P.Kennedy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	88.330, 88.330, 104.180, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The structure of The Structure of the S295F Mutant of Human PTP1B also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the The Structure of the S295F Mutant of Human PTP1B (pdb code 2f6f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Structure of the S295F Mutant of Human PTP1B, PDB code: 2f6f:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the The Structure of the S295F Mutant of Human PTP1B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of the S295F Mutant of Human PTP1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3001 b:33.3 occ:1.00 O A:HOH3172 3.0 30.0 1.0 O A:HOH3174 3.0 29.8 1.0 N A:GLY117 3.0 19.1 1.0 CA A:GLY117 3.5 19.5 1.0 CG A:MET114 3.6 24.6 1.0 N A:LYS116 3.9 18.3 0.5 N A:LYS116 3.9 18.1 0.5 SD A:MET114 4.1 29.8 1.0 C A:LYS116 4.1 19.2 0.5 C A:LYS116 4.1 18.9 0.5 C A:GLU115 4.2 17.7 1.0 CA A:GLU115 4.3 17.4 1.0 CA A:LYS116 4.4 19.2 0.5 CA A:LYS116 4.4 19.0 0.5 O A:MET114 4.5 16.0 1.0 O A:HOH3043 4.5 26.3 1.0 N A:GLU115 4.6 16.8 1.0 C A:MET114 4.6 16.7 1.0 OD2 A:ASP181 4.6 25.5 1.0 C A:GLY117 4.7 20.3 1.0 O A:GLU115 4.8 16.5 1.0 CB A:MET114 4.9 20.5 1.0

Chlorine binding site 2 out of 3 in the The Structure of the S295F Mutant of Human PTP1B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of the S295F Mutant of Human PTP1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3002 b:35.0 occ:1.00 O A:HOH3141 2.9 43.4 1.0 NE A:ARG24 3.1 34.5 1.0 NH2 A:ARG254 3.2 15.7 1.0 NH1 A:ARG254 3.4 16.5 1.0 O A:HOH3040 3.5 26.4 1.0 OE1 A:GLN262 3.5 28.7 1.0 CZ A:ARG254 3.7 16.2 1.0 OH A:TYR20 3.7 20.3 1.0 O A:HOH3239 3.8 40.0 1.0 CA A:GLY259 3.8 16.0 1.0 CD A:ARG24 3.9 30.0 1.0 NH2 A:ARG24 3.9 37.8 1.0 CG A:ARG24 3.9 27.8 1.0 CZ A:ARG24 3.9 37.0 1.0 O A:GLY259 4.4 15.9 1.0 C A:GLY259 4.5 16.3 1.0 N A:GLY259 4.6 15.9 1.0 O A:ILE261 4.7 16.2 1.0 CB A:ARG24 4.7 24.3 1.0 CD A:GLN262 4.7 27.7 1.0 CZ A:TYR20 4.7 20.6 1.0 O A:HOH3044 4.8 18.2 1.0 NE A:ARG254 4.9 15.0 1.0

Chlorine binding site 3 out of 3 in the The Structure of the S295F Mutant of Human PTP1B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Structure of the S295F Mutant of Human PTP1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3003 b:27.6 occ:1.00 O A:HOH3050 3.0 32.2 1.0 O A:HOH3035 3.1 24.4 1.0 O A:HOH3117 3.2 48.6 1.0 N A:SER216 3.2 17.0 1.0 CB A:CYS215 3.5 15.1 1.0 CB A:SER216 3.7 21.9 1.0 NE A:ARG221 3.7 17.2 1.0 CZ A:ARG221 3.8 18.4 1.0 CD A:ARG221 3.9 16.5 1.0 NH1 A:ARG221 4.0 15.5 1.0 CA A:SER216 4.0 19.5 1.0 SG A:CYS215 4.1 13.2 1.0 C A:CYS215 4.2 17.3 1.0 CB A:ASN111 4.3 18.2 1.0 NH2 A:ARG221 4.3 18.6 1.0 CA A:CYS215 4.3 16.3 1.0 CG A:ARG221 4.4 15.6 1.0 O A:HOH3071 4.4 23.4 1.0 O A:HOH3025 4.5 16.5 1.0 N A:ALA217 4.9 18.3 1.0

J.Montalibet, K.Skorey, D.Mckay, G.Scapin, E.Asante-Appiah, B.P.Kennedy. Residues Distant From the Active Site Influence Protein-Tyrosine Phosphatase 1B Inhibitor Binding. J.Biol.Chem. V. 281 5258 2006.
ISSN: ISSN 0021-9258
PubMed: 16332678
DOI: 10.1074/JBC.M511546200