Chlorine in PDB 3qck: Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 2-[(3,4-Dichlorobenzyl)Sulfanyl]Benzoic Acid

All present enzymatic activity of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 2-[(3,4-Dichlorobenzyl)Sulfanyl]Benzoic Acid:
3.1.3.48;

The structure of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 2-[(3,4-Dichlorobenzyl)Sulfanyl]Benzoic Acid, PDB code: 3qck was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.04 / 2.05
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.500, 75.500, 152.100, 90.00, 90.00, 120.00
R / Rfree (%)	23.3 / 26.1

The binding sites of Chlorine atom in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 2-[(3,4-Dichlorobenzyl)Sulfanyl]Benzoic Acid (pdb code 3qck). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 2-[(3,4-Dichlorobenzyl)Sulfanyl]Benzoic Acid, PDB code: 3qck:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 2-[(3,4-Dichlorobenzyl)Sulfanyl]Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 2-[(3,4-Dichlorobenzyl)Sulfanyl]Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2001 b:39.3 occ:1.00 CL10 A:NX52001 0.0 39.3 1.0 C9 A:NX52001 1.7 39.8 1.0 C6 A:NX52001 2.7 40.7 1.0 C8 A:NX52001 2.7 39.8 1.0 CL11 A:NX52001 3.1 40.6 1.0 CD2 A:PHE1041 3.4 33.9 1.0 CE2 A:PHE1041 3.5 34.7 1.0 CG2 A:ILE950 3.7 33.2 1.0 CG1 A:VAL1038 3.9 36.2 1.0 C7 A:NX52001 4.0 41.0 1.0 C5 A:NX52001 4.0 40.5 1.0 CD1 A:ILE950 4.0 33.3 1.0 CD1 A:TYR1023 4.1 34.9 1.0 CG A:TYR1023 4.1 32.2 1.0 CB A:TYR1023 4.2 35.1 1.0 CG1 A:ILE950 4.2 32.5 1.0 CG A:PHE1041 4.4 34.7 1.0 CD1 A:TYR1070 4.4 31.4 1.0 C4 A:NX52001 4.5 41.4 1.0 CZ A:PHE1041 4.6 36.6 1.0 CB A:ILE950 4.6 31.8 1.0 CE1 A:TYR1023 4.8 33.3 1.0 CD2 A:TYR1023 4.8 35.6 1.0 CB A:VAL1038 4.9 35.5 1.0 CG2 A:VAL1038 4.9 37.6 1.0 CB A:PHE1041 4.9 32.3 1.0 CG2 A:VAL1042 5.0 30.4 1.0

Chlorine binding site 2 out of 2 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 2-[(3,4-Dichlorobenzyl)Sulfanyl]Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 2-[(3,4-Dichlorobenzyl)Sulfanyl]Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2001 b:40.6 occ:1.00 CL11 A:NX52001 0.0 40.6 1.0 C8 A:NX52001 1.7 39.8 1.0 C9 A:NX52001 2.7 39.8 1.0 C5 A:NX52001 2.7 40.5 1.0 CL10 A:NX52001 3.1 39.3 1.0 CA A:TYR1070 3.4 30.8 1.0 N A:TYR1070 3.5 28.3 1.0 CB A:TYR1070 3.5 29.4 1.0 CG1 A:VAL1038 4.0 36.2 1.0 CD1 A:TYR1070 4.0 31.4 1.0 O A:ARG1066 4.0 29.3 1.0 CG2 A:THR1069 4.0 29.5 1.0 C4 A:NX52001 4.0 41.4 1.0 C A:THR1069 4.1 29.2 1.0 C6 A:NX52001 4.1 40.7 1.0 CD1 A:ILE950 4.2 33.3 1.0 CG A:TYR1070 4.3 32.9 1.0 CD1 A:ILE1073 4.3 31.7 1.0 CB A:THR1069 4.4 29.8 1.0 O A:THR1069 4.5 31.2 1.0 C7 A:NX52001 4.6 41.0 1.0 CG2 A:VAL1042 4.6 30.4 1.0 CG2 A:ILE950 4.6 33.2 1.0 C A:TYR1070 4.9 30.9 1.0 CA A:THR1069 4.9 29.9 1.0

S.Sheriff, B.R.Beno, W.Zhai, W.A.Kostich, P.A.Mcdonnell, K.Kish, V.Goldfarb, M.Gao, S.E.Kiefer, J.Yanchunas, Y.Huang, S.Shi, S.Zhu, C.Dzierba, J.Bronson, J.E.Macor, K.K.Appiah, R.S.Westphal, J.O'connell, S.W.Gerritz. Small Molecule Receptor Protein Tyrosine Phosphatase [Gamma](Rptp[Gamma]) Ligands That Inhibit Phosphatase Activity Via Perturbation of the Tryptophan-Proline-Aspartate (Wpd) Loop J.Med.Chem. V. 54 6548 2011.
ISSN: ISSN 0022-2623
PubMed: 21882820
DOI: 10.1021/JM2003766