Chlorine in PDB 3qcj: Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 5-[({3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophen-2- Yl}Carbonyl)Sulfamoyl]-2-Methoxybenzoic Acid

Enzymatic activity of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 5-[({3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophen-2- Yl}Carbonyl)Sulfamoyl]-2-Methoxybenzoic Acid

All present enzymatic activity of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 5-[({3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophen-2- Yl}Carbonyl)Sulfamoyl]-2-Methoxybenzoic Acid:
3.1.3.48;

Protein crystallography data

The structure of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 5-[({3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophen-2- Yl}Carbonyl)Sulfamoyl]-2-Methoxybenzoic Acid, PDB code: 3qcj was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.12 / 2.26
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 75.700, 75.700, 152.200, 90.00, 90.00, 120.00
R / Rfree (%) 21.4 / 23.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 5-[({3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophen-2- Yl}Carbonyl)Sulfamoyl]-2-Methoxybenzoic Acid (pdb code 3qcj). 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 5-[({3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophen-2- Yl}Carbonyl)Sulfamoyl]-2-Methoxybenzoic Acid, PDB code: 3qcj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3qcj

Go back to Chlorine Binding Sites List in 3qcj
Chlorine binding site 1 out of 2 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 5-[({3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophen-2- Yl}Carbonyl)Sulfamoyl]-2-Methoxybenzoic 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 5-[({3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophen-2- Yl}Carbonyl)Sulfamoyl]-2-Methoxybenzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:36.8
occ:1.00
 CL12 A:NX42001 0.0 36.8 1.0
C9 A:NX42001 1.7 36.0 1.0
C8 A:NX42001 2.7 37.5 1.0
C10 A:NX42001 2.7 36.0 1.0
CL13 A:NX42001 3.1 38.4 1.0
CD2 A:PHE1041 3.3 35.0 1.0
CE2 A:PHE1041 3.5 36.7 1.0
CG2 A:ILE950 3.9 31.9 1.0
CG A:TYR1023 4.0 30.2 1.0
C7 A:NX42001 4.0 37.4 1.0
CG1 A:VAL1038 4.0 34.8 1.0
CD1 A:TYR1023 4.0 33.4 1.0
C11 A:NX42001 4.0 37.6 1.0
CB A:TYR1023 4.1 33.7 1.0
CD1 A:ILE950 4.3 29.8 1.0
CG1 A:ILE950 4.3 32.6 1.0
CG A:PHE1041 4.3 35.1 1.0
C6 A:NX42001 4.5 37.8 1.0
CD1 A:TYR1070 4.5 31.2 1.0
CZ A:PHE1041 4.6 34.8 1.0
CD2 A:TYR1023 4.6 33.5 1.0
CE1 A:TYR1023 4.7 33.5 1.0
CB A:ILE950 4.7 31.3 1.0
CG2 A:VAL1038 4.7 37.2 1.0
CB A:PHE1041 4.8 31.4 1.0
CB A:VAL1038 4.8 34.7 1.0

Chlorine binding site 2 out of 2 in 3qcj

Go back to Chlorine Binding Sites List in 3qcj
Chlorine binding site 2 out of 2 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 5-[({3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophen-2- Yl}Carbonyl)Sulfamoyl]-2-Methoxybenzoic 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 5-[({3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophen-2- Yl}Carbonyl)Sulfamoyl]-2-Methoxybenzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:38.4
occ:1.00
 CL13 A:NX42001 0.0 38.4 1.0
C10 A:NX42001 1.7 36.0 1.0
C9 A:NX42001 2.7 36.0 1.0
C11 A:NX42001 2.8 37.6 1.0
CL12 A:NX42001 3.1 36.8 1.0
CA A:TYR1070 3.4 31.1 1.0
CB A:TYR1070 3.6 28.5 1.0
N A:TYR1070 3.6 29.1 1.0
CG1 A:VAL1038 3.9 34.8 1.0
CD1 A:TYR1070 3.9 31.2 1.0
C6 A:NX42001 4.1 37.8 1.0
C8 A:NX42001 4.1 37.5 1.0
O A:ARG1066 4.2 31.7 1.0
C A:THR1069 4.2 30.4 1.0
CD1 A:ILE950 4.2 29.8 1.0
CG A:TYR1070 4.2 31.4 1.0
CG2 A:THR1069 4.3 26.2 1.0
CD1 A:ILE1073 4.3 34.0 1.0
CB A:THR1069 4.5 29.8 1.0
CG2 A:VAL1042 4.5 28.3 1.0
O A:THR1069 4.6 31.7 1.0
C7 A:NX42001 4.6 37.4 1.0
CG2 A:ILE950 4.7 31.9 1.0
C A:TYR1070 4.9 31.8 1.0

Reference:

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
Page generated: Sat Dec 12 10:04:15 2020

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