Chlorine in PDB 2fjn: The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2

All present enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2:
3.1.3.48;

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2, PDB code: 2fjn was solved by E.Asante-Appiah, S.Patel, C.Desponts, J.M.Taylor, C.Lau, C.Dufresne, M.Therien, R.Friesen, J.W.Becker, Y.Leblanc, B.P.Kennedy, G.Scapin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	13.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.429, 85.617, 137.272, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 (pdb code 2fjn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2, PDB code: 2fjn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2


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 Phosphotyrosine Phosphatase 1B in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl799 b:25.3 occ:1.00 NE A:ARG524 3.1 21.7 1.0 O A:HOH53 3.2 27.3 1.0 NH1 A:ARG754 3.3 19.1 1.0 NH2 A:ARG754 3.3 21.4 1.0 NE2 A:GLN762 3.3 17.5 1.0 CD A:ARG524 3.6 21.1 1.0 CA A:GLY759 3.7 21.0 1.0 CG A:ARG524 3.7 21.7 1.0 O A:HOH73 3.7 29.8 1.0 CZ A:ARG754 3.7 21.2 1.0 C48 A:073401 3.8 24.1 1.0 OH A:TYR520 3.9 24.0 1.0 CZ A:ARG524 4.1 24.7 1.0 O A:HOH75 4.2 28.3 1.0 C49 A:073401 4.3 23.4 1.0 NH2 A:ARG524 4.3 24.8 1.0 CB A:ARG524 4.4 22.2 1.0 C A:GLY759 4.5 22.4 1.0 CD A:GLN762 4.5 18.7 1.0 N A:GLY759 4.5 22.5 1.0 O A:GLY759 4.5 20.8 1.0 C47 A:073401 4.7 23.9 1.0 O A:HOH6 4.7 22.5 1.0 O A:ILE761 4.8 20.9 1.0 OE1 A:GLN762 4.8 19.5 1.0 CZ A:TYR520 4.9 23.0 1.0

Chlorine binding site 2 out of 2 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2


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 Phosphotyrosine Phosphatase 1B in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl799 b:25.9 occ:1.00 NH2 B:ARG754 3.0 23.1 1.0 NE2 B:GLN762 3.1 16.9 1.0 NE B:ARG524 3.3 22.4 1.0 O A:HOH9 3.3 26.7 1.0 O B:HOH145 3.4 44.3 1.0 NH1 B:ARG754 3.5 22.0 1.0 CZ B:ARG754 3.7 24.1 1.0 C46 B:073402 3.7 22.4 1.0 CG B:ARG524 3.8 22.0 1.0 OH B:TYR520 3.8 20.0 1.0 CA B:GLY759 3.9 23.0 1.0 NH2 B:ARG524 4.0 21.4 1.0 C45 B:073402 4.1 21.7 1.0 CD B:ARG524 4.1 21.0 1.0 CZ B:ARG524 4.1 21.6 1.0 CD B:GLN762 4.4 20.0 1.0 O A:HOH72 4.4 24.1 1.0 O B:ILE761 4.4 22.9 1.0 O B:GLY759 4.5 23.1 1.0 C B:GLY759 4.5 23.6 1.0 CZ B:TYR520 4.6 18.4 1.0 OE1 B:GLN762 4.8 19.7 1.0 N B:GLY759 4.9 22.9 1.0 O A:HOH51 4.9 32.2 1.0 CB B:ARG524 4.9 22.1 1.0 CE1 B:TYR520 5.0 19.5 1.0 C47 B:073402 5.0 21.4 1.0

E.Asante-Appiah, S.Patel, C.Desponts, J.M.Taylor, C.Lau, C.Dufresne, M.Therien, R.Friesen, J.W.Becker, Y.Leblanc, B.P.Kennedy, G.Scapin. Conformation-Assisted Inhibition of Protein-Tyrosine Phosphatase-1B Elicits Inhibitor Selectivity Over T-Cell Protein-Tyrosine Phosphatase. J.Biol.Chem. V. 281 8010 2006.
ISSN: ISSN 0021-9258
PubMed: 16407290
DOI: 10.1074/JBC.M511827200