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

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

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

Protein crystallography data

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

Resolution Low / High (Å) 40.32 / 2.27
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 75.400, 75.400, 153.800, 90.00, 90.00, 120.00
R / Rfree (%) 23.9 / 28.9

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 3qci

Go back to Chlorine Binding Sites List in 3qci
Chlorine binding site 1 out of 2 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with N-[(3-Aminophenyl)Sulfonyl]-3-[(3,4-Dichlorobenzyl) Sulfanyl]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 N-[(3-Aminophenyl)Sulfonyl]-3-[(3,4-Dichlorobenzyl) Sulfanyl]Thiophene-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:42.8
occ:1.00
 CL18 A:NX32001 0.0 42.8 1.0
C16 A:NX32001 1.8 40.9 1.0
C17 A:NX32001 2.7 40.5 1.0
C15 A:NX32001 2.8 40.2 1.0
CL19 A:NX32001 3.1 42.4 1.0
CA A:TYR1070 3.4 31.6 1.0
CB A:TYR1070 3.6 28.8 1.0
N A:TYR1070 3.6 30.5 1.0
CG1 A:VAL1038 3.8 39.5 1.0
CD1 A:TYR1070 3.9 34.0 1.0
C12 A:NX32001 4.1 41.5 1.0
CG2 A:THR1069 4.1 30.9 1.0
C14 A:NX32001 4.1 40.3 1.0
C A:THR1069 4.2 30.1 1.0
CD1 A:ILE1073 4.2 37.5 1.0
CG A:TYR1070 4.2 31.5 1.0
CG2 A:VAL1042 4.3 37.4 1.0
O A:ARG1066 4.3 34.2 1.0
O A:THR1069 4.5 30.8 1.0
CB A:THR1069 4.5 32.6 1.0
CD1 A:ILE950 4.5 37.7 1.0
C13 A:NX32001 4.6 40.6 1.0
C A:TYR1070 4.8 31.9 1.0
CG2 A:ILE950 4.9 38.9 1.0

Chlorine binding site 2 out of 2 in 3qci

Go back to Chlorine Binding Sites List in 3qci
Chlorine binding site 2 out of 2 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with N-[(3-Aminophenyl)Sulfonyl]-3-[(3,4-Dichlorobenzyl) Sulfanyl]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 N-[(3-Aminophenyl)Sulfonyl]-3-[(3,4-Dichlorobenzyl) Sulfanyl]Thiophene-2-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:42.4
occ:1.00
 CL19 A:NX32001 0.0 42.4 1.0
C15 A:NX32001 1.7 40.2 1.0
C14 A:NX32001 2.7 40.3 1.0
C16 A:NX32001 2.7 40.9 1.0
CL18 A:NX32001 3.1 42.8 1.0
CD2 A:PHE1041 3.2 40.6 1.0
CE2 A:PHE1041 3.4 40.2 1.0
CG2 A:ILE950 3.7 38.9 1.0
C13 A:NX32001 4.0 40.6 1.0
CG A:TYR1023 4.0 35.4 1.0
CG1 A:VAL1038 4.0 39.5 1.0
C17 A:NX32001 4.1 40.5 1.0
CB A:TYR1023 4.1 36.7 1.0
CD1 A:TYR1023 4.1 35.2 1.0
CG A:PHE1041 4.2 40.7 1.0
CG1 A:ILE950 4.3 39.0 1.0
CD1 A:ILE950 4.4 37.7 1.0
CD1 A:TYR1070 4.5 34.0 1.0
CZ A:PHE1041 4.5 39.2 1.0
C12 A:NX32001 4.5 41.5 1.0
CD2 A:TYR1023 4.6 35.0 1.0
CB A:ILE950 4.7 36.2 1.0
CB A:PHE1041 4.7 39.4 1.0
CE1 A:TYR1023 4.7 32.7 1.0
CG2 A:VAL1038 4.9 39.2 1.0
CB A:VAL1038 4.9 41.3 1.0
CG2 A:VAL1042 5.0 37.4 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 02:51:09 2024

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