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Chlorine in PDB 3qce: Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophene-2-Carboxylic Acid Via Soaking

Enzymatic activity of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophene-2-Carboxylic Acid Via Soaking

All present enzymatic activity of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophene-2-Carboxylic Acid Via Soaking:
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]Thiophene-2-Carboxylic Acid Via Soaking, PDB code: 3qce was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.41 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.900, 82.500, 127.000, 90.00, 90.00, 90.00
R / Rfree (%) 23.3 / 26.1

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

Chlorine binding site 1 out of 4 in 3qce

Go back to Chlorine Binding Sites List in 3qce
Chlorine binding site 1 out of 4 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophene-2-Carboxylic Acid Via Soaking


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]Thiophene-2-Carboxylic Acid Via Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:37.8
occ:0.50
 CL17 A:NXY2001 0.0 37.8 0.5
C14 A:NXY2001 1.7 39.2 0.5
C12 A:NXY2001 2.7 39.0 0.5
C16 A:NXY2001 2.8 39.1 0.5
CL18 A:NXY2001 3.1 38.1 0.5
CA A:TYR1070 3.3 19.8 1.0
CB A:TYR1070 3.4 19.1 1.0
N A:TYR1070 3.4 18.9 1.0
CG2 A:THR1069 4.0 19.3 1.0
C11 A:NXY2001 4.0 38.8 0.5
C A:THR1069 4.0 20.5 1.0
CD1 A:TYR1070 4.0 20.5 1.0
CG1 A:VAL1038 4.0 27.3 1.0
O A:ARG1066 4.1 22.0 1.0
C15 A:NXY2001 4.1 39.9 0.5
CG A:TYR1070 4.2 19.9 1.0
CD1 A:ILE950 4.3 24.9 1.0
CB A:THR1069 4.4 22.1 1.0
O A:THR1069 4.4 19.6 1.0
CD1 A:ILE1073 4.4 21.5 1.0
CG2 A:VAL1042 4.5 21.1 1.0
C13 A:NXY2001 4.6 40.1 0.5
C A:TYR1070 4.7 20.1 1.0
CH2 A:TRP1026 4.7 40.2 0.5
CZ3 A:TRP1026 4.8 38.9 0.5
CG2 A:ILE950 4.8 22.5 1.0
CA A:THR1069 4.8 19.3 1.0

Chlorine binding site 2 out of 4 in 3qce

Go back to Chlorine Binding Sites List in 3qce
Chlorine binding site 2 out of 4 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophene-2-Carboxylic Acid Via Soaking


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]Thiophene-2-Carboxylic Acid Via Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:38.1
occ:0.50
 CL18 A:NXY2001 0.0 38.1 0.5
C16 A:NXY2001 1.7 39.1 0.5
C15 A:NXY2001 2.7 39.9 0.5
C14 A:NXY2001 2.7 39.2 0.5
CL17 A:NXY2001 3.1 37.8 0.5
CD2 A:PHE1041 3.2 17.1 1.0
CE2 A:PHE1041 3.4 18.1 1.0
CG2 A:ILE950 3.7 22.5 1.0
CG1 A:VAL1038 3.9 27.3 1.0
CD1 A:TYR1023 4.0 23.1 1.0
C13 A:NXY2001 4.0 40.1 0.5
C12 A:NXY2001 4.0 39.0 0.5
CG A:TYR1023 4.1 22.5 1.0
CZ3 A:TRP1026 4.1 38.9 0.5
CG A:PHE1041 4.2 18.8 1.0
CB A:TYR1023 4.2 22.1 1.0
CD1 A:ILE950 4.3 24.9 1.0
CD1 A:TYR1070 4.3 20.5 1.0
C11 A:NXY2001 4.5 38.8 0.5
CE1 A:TYR1023 4.5 23.6 1.0
CZ A:PHE1041 4.6 21.9 1.0
CG2 A:VAL1042 4.7 21.1 1.0
CG1 A:ILE950 4.7 22.4 1.0
CD2 A:TYR1023 4.7 22.0 1.0
CB A:PHE1041 4.7 19.2 1.0
CB A:VAL1038 4.8 26.0 1.0
CG2 A:VAL1038 4.9 25.9 1.0
CB A:ILE950 4.9 22.5 1.0
CE3 A:TRP1026 4.9 40.6 0.5
O A:VAL1038 4.9 23.8 1.0
CA A:VAL1038 4.9 24.1 1.0
CH2 A:TRP1026 4.9 40.2 0.5

Chlorine binding site 3 out of 4 in 3qce

Go back to Chlorine Binding Sites List in 3qce
Chlorine binding site 3 out of 4 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophene-2-Carboxylic Acid Via Soaking


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophene-2-Carboxylic Acid Via Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2001

b:50.4
occ:1.00
 CL17 B:NXY2001 0.0 50.4 1.0
C14 B:NXY2001 1.7 49.2 1.0
C16 B:NXY2001 2.7 48.0 1.0
C12 B:NXY2001 2.7 50.0 1.0
CL18 B:NXY2001 3.0 47.4 1.0
CA B:TYR1070 3.5 18.5 1.0
N B:TYR1070 3.5 19.2 1.0
CB B:TYR1070 3.6 17.3 1.0
CG2 B:THR1069 4.0 21.4 1.0
C11 B:NXY2001 4.0 52.2 1.0
CG1 B:VAL1038 4.0 31.8 1.0
C15 B:NXY2001 4.1 48.1 1.0
CD1 B:TYR1070 4.1 19.6 1.0
C B:THR1069 4.1 19.7 1.0
O B:ARG1066 4.1 21.7 1.0
CD1 B:ILE950 4.3 23.1 1.0
CG B:TYR1070 4.3 17.7 1.0
CB B:THR1069 4.4 22.6 1.0
O B:THR1069 4.5 19.5 1.0
CD1 B:ILE1073 4.5 27.1 1.0
C13 B:NXY2001 4.5 50.0 1.0
CG2 B:ILE950 4.6 26.6 1.0
CG2 B:VAL1042 4.7 18.5 1.0
C B:TYR1070 4.9 18.6 1.0
CA B:THR1069 4.9 20.1 1.0

Chlorine binding site 4 out of 4 in 3qce

Go back to Chlorine Binding Sites List in 3qce
Chlorine binding site 4 out of 4 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophene-2-Carboxylic Acid Via Soaking


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3,4-Dichlorobenzyl)Sulfanyl]Thiophene-2-Carboxylic Acid Via Soaking within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2001

b:47.4
occ:1.00
 CL18 B:NXY2001 0.0 47.4 1.0
C16 B:NXY2001 1.7 48.0 1.0
C14 B:NXY2001 2.7 49.2 1.0
C15 B:NXY2001 2.7 48.1 1.0
CL17 B:NXY2001 3.0 50.4 1.0
CD2 B:PHE1041 3.4 24.6 1.0
CE2 B:PHE1041 3.6 24.2 1.0
CG2 B:ILE950 3.6 26.6 1.0
CG1 B:VAL1038 4.0 31.8 1.0
C13 B:NXY2001 4.0 50.0 1.0
C12 B:NXY2001 4.0 50.0 1.0
CD1 B:TYR1023 4.1 25.1 1.0
CG B:TYR1023 4.2 22.1 1.0
CB B:TYR1023 4.3 21.9 1.0
CD1 B:ILE950 4.3 23.1 1.0
CG B:PHE1041 4.3 25.5 1.0
CD1 B:TYR1070 4.4 19.6 1.0
CG1 B:ILE950 4.4 24.8 1.0
C11 B:NXY2001 4.5 52.2 1.0
CE1 B:TYR1023 4.7 23.8 1.0
CB B:ILE950 4.7 24.5 1.0
CZ B:PHE1041 4.7 26.0 1.0
CD2 B:TYR1023 4.8 22.0 1.0
CB B:PHE1041 4.8 22.5 1.0
CG2 B:VAL1042 4.9 18.5 1.0
CB B:VAL1038 4.9 30.4 1.0
CG2 B:VAL1038 5.0 31.1 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: Sun Jul 21 02:49:45 2024

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