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Chlorine in PDB 3qch: Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]-N-(Methylsulfonyl) Thiophene-2-Carboxamide

Enzymatic activity of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]-N-(Methylsulfonyl) Thiophene-2-Carboxamide

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

Protein crystallography data

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

Resolution Low / High (Å) 33.96 / 2.40
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 75.800, 75.800, 152.900, 90.00, 90.00, 120.00
R / Rfree (%) 24 / 27.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]-N-(Methylsulfonyl) Thiophene-2-Carboxamide (pdb code 3qch). 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 3-[(3,4-Dichlorobenzyl)Sulfanyl]-N-(Methylsulfonyl) Thiophene-2-Carboxamide, PDB code: 3qch:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3qch

Go back to Chlorine Binding Sites List in 3qch
Chlorine binding site 1 out of 2 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]-N-(Methylsulfonyl) Thiophene-2-Carboxamide


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 3-[(3,4-Dichlorobenzyl)Sulfanyl]-N-(Methylsulfonyl) Thiophene-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:66.5
occ:1.00
 CL14 A:NX22001 0.0 66.5 1.0
C13 A:NX22001 1.7 64.6 1.0
C10 A:NX22001 2.7 64.7 1.0
C12 A:NX22001 2.7 65.0 1.0
CL15 A:NX22001 3.1 63.5 1.0
CD2 A:PHE1041 3.3 42.4 1.0
CE2 A:PHE1041 3.5 40.7 1.0
CG2 A:ILE950 3.7 41.4 1.0
CG1 A:VAL1038 3.9 38.5 1.0
CG A:TYR1023 4.0 36.3 1.0
C11 A:NX22001 4.0 64.2 1.0
C9 A:NX22001 4.0 64.0 1.0
CB A:TYR1023 4.1 38.9 1.0
CD1 A:TYR1023 4.1 35.7 1.0
CD1 A:ILE950 4.4 42.6 1.0
CG1 A:ILE950 4.4 41.3 1.0
CG A:PHE1041 4.4 41.6 1.0
C8 A:NX22001 4.5 64.2 1.0
CG2 A:VAL1038 4.5 41.4 1.0
CD2 A:TYR1023 4.5 37.1 1.0
CZ A:PHE1041 4.6 38.5 1.0
CB A:ILE950 4.6 41.6 1.0
CD1 A:TYR1070 4.7 37.3 1.0
CB A:VAL1038 4.7 41.3 1.0
CE1 A:TYR1023 4.7 35.1 1.0
CB A:PHE1041 4.9 39.8 1.0
CA A:VAL1038 5.0 41.2 1.0

Chlorine binding site 2 out of 2 in 3qch

Go back to Chlorine Binding Sites List in 3qch
Chlorine binding site 2 out of 2 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]-N-(Methylsulfonyl) Thiophene-2-Carboxamide


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 3-[(3,4-Dichlorobenzyl)Sulfanyl]-N-(Methylsulfonyl) Thiophene-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:63.5
occ:1.00
 CL15 A:NX22001 0.0 63.5 1.0
C12 A:NX22001 1.7 65.0 1.0
C9 A:NX22001 2.8 64.0 1.0
C13 A:NX22001 2.8 64.6 1.0
CL14 A:NX22001 3.1 66.5 1.0
CA A:TYR1070 3.4 34.2 1.0
N A:TYR1070 3.5 31.9 1.0
CB A:TYR1070 3.6 32.9 1.0
CG1 A:VAL1038 3.8 38.5 1.0
CG2 A:THR1069 4.0 30.2 1.0
C A:THR1069 4.0 33.7 1.0
O A:ARG1066 4.0 38.2 1.0
C8 A:NX22001 4.0 64.2 1.0
C10 A:NX22001 4.1 64.7 1.0
CD1 A:TYR1070 4.1 37.3 1.0
CB A:THR1069 4.2 37.2 1.0
CD1 A:ILE950 4.4 42.6 1.0
O A:THR1069 4.4 33.7 1.0
CG A:TYR1070 4.4 36.9 1.0
CD1 A:ILE1073 4.4 38.4 1.0
C11 A:NX22001 4.6 64.2 1.0
CG2 A:VAL1042 4.7 35.7 1.0
CG2 A:ILE950 4.7 41.4 1.0
CA A:THR1069 4.8 35.8 1.0
C A:TYR1070 4.9 37.2 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: Fri Jul 11 09:21:41 2025

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