Chlorine in PDB 2fjm: 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: 2fjm 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, G.Scapin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.431, 86.621, 139.193, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 21.7

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

Fluorine	(F)	4 atoms
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 (pdb code 2fjm). 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: 2fjm:
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:29.5 occ:1.00 CD A:ARG524 2.9 44.6 0.5 NH2 A:ARG754 3.3 40.5 1.0 O B:HOH856 3.3 37.7 1.0 NE2 A:GLN762 3.3 37.7 1.0 NH1 A:ARG754 3.4 41.0 1.0 CD A:ARG524 3.4 46.0 0.5 NH1 A:ARG524 3.5 40.9 0.5 NE A:ARG524 3.5 40.8 0.5 NH2 B:ARG524 3.6 46.4 0.5 CA A:GLY759 3.7 41.0 1.0 C48 A:073800 3.7 29.5 1.0 CZ A:ARG754 3.8 42.6 1.0 CZ A:ARG524 3.8 43.0 0.5 CG A:ARG524 3.9 44.3 0.5 OH A:TYR520 4.0 42.1 1.0 C49 A:073800 4.1 27.2 1.0 CG A:ARG524 4.2 43.0 0.5 NH1 A:ARG524 4.3 48.4 0.5 O A:GLY759 4.4 40.7 1.0 C A:GLY759 4.4 40.8 1.0 CD A:GLN762 4.5 40.8 1.0 O B:HOH892 4.6 42.3 1.0 NE A:ARG524 4.6 49.0 0.5 N A:GLY759 4.7 41.6 1.0 CB A:ARG524 4.7 42.1 0.5 CB A:ARG524 4.7 41.9 0.5 OE1 A:GLN762 4.8 43.2 1.0 O A:ILE761 4.8 41.2 1.0 CZ A:ARG524 4.9 48.1 0.5 C47 A:073800 4.9 28.3 1.0 O A:HOH806 4.9 30.1 1.0 NH2 A:ARG524 4.9 42.6 0.5 CZ B:ARG524 4.9 45.2 0.5

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:29.5 occ:1.00 O A:HOH854 3.1 40.1 1.0 CD B:ARG524 3.1 38.8 0.5 NE2 B:GLN762 3.3 39.5 1.0 NH2 B:ARG754 3.4 39.7 1.0 CG B:ARG524 3.4 41.8 0.5 NH1 B:ARG754 3.5 41.4 1.0 CD B:ARG524 3.5 42.4 0.5 C46 B:073801 3.7 28.4 1.0 NE B:ARG524 3.7 35.9 0.5 NH1 B:ARG524 3.7 36.1 0.5 CA B:GLY759 3.7 40.9 1.0 CZ B:ARG754 3.8 42.4 1.0 CZ B:ARG524 3.9 38.4 0.5 OH B:TYR520 4.0 43.0 1.0 C45 B:073801 4.0 26.5 1.0 CG B:ARG524 4.2 41.6 0.5 CD B:GLN762 4.4 41.7 1.0 C B:GLY759 4.5 40.6 1.0 O B:GLY759 4.5 40.9 1.0 O A:HOH886 4.5 42.6 1.0 NH2 A:ARG524 4.5 48.8 0.5 NE B:ARG524 4.6 44.0 0.5 CB B:ARG524 4.7 41.7 0.5 N B:GLY759 4.7 41.5 1.0 OE1 B:GLN762 4.7 41.9 1.0 CB B:ARG524 4.8 41.5 0.5 O B:ILE761 4.8 39.7 1.0 C47 B:073801 4.8 28.5 1.0 O B:HOH806 4.9 30.3 1.0 NH2 B:ARG524 5.0 37.8 0.5

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