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

Enzymatic activity of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 2-[(3,4-Dichlorobenzyl)Sulfanyl]-4-(4-Hydroxybut-1-Yn-1- Yl)Benzoic Acid

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

Protein crystallography data

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

Resolution Low / High (Å) 33.80 / 2.40
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 75.500, 75.500, 151.800, 90.00, 90.00, 120.00
R / Rfree (%) 21.7 / 25.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 2-[(3,4-Dichlorobenzyl)Sulfanyl]-4-(4-Hydroxybut-1-Yn-1- Yl)Benzoic Acid (pdb code 3qcl). 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]-4-(4-Hydroxybut-1-Yn-1- Yl)Benzoic Acid, PDB code: 3qcl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3qcl

Go back to Chlorine Binding Sites List in 3qcl
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]-4-(4-Hydroxybut-1-Yn-1- Yl)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]-4-(4-Hydroxybut-1-Yn-1- Yl)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:46.9
occ:1.00
 CL18 A:NXV2001 0.0 46.9 1.0
C16 A:NXV2001 1.7 51.8 1.0
C17 A:NXV2001 2.7 53.0 1.0
C15 A:NXV2001 2.7 51.7 1.0
CL19 A:NXV2001 3.1 51.3 1.0
N A:TYR1070 3.5 30.9 1.0
CA A:TYR1070 3.6 30.8 1.0
CB A:TYR1070 3.7 30.8 1.0
CG1 A:VAL1038 3.8 38.5 1.0
CG2 A:THR1069 3.9 28.0 1.0
C12 A:NXV2001 4.0 53.6 1.0
O A:ARG1066 4.0 38.2 1.0
C14 A:NXV2001 4.0 50.4 1.0
C A:THR1069 4.0 34.9 1.0
CD1 A:ILE1073 4.2 32.6 1.0
CB A:THR1069 4.3 33.5 1.0
CD1 A:TYR1070 4.3 33.7 1.0
CD1 A:ILE950 4.4 41.1 1.0
O A:THR1069 4.5 35.0 1.0
C13 A:NXV2001 4.5 51.5 1.0
CG A:TYR1070 4.5 32.4 1.0
CG2 A:VAL1042 4.7 37.5 1.0
CG2 A:ILE950 4.7 37.6 1.0
CA A:THR1069 4.8 31.4 1.0

Chlorine binding site 2 out of 2 in 3qcl

Go back to Chlorine Binding Sites List in 3qcl
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]-4-(4-Hydroxybut-1-Yn-1- Yl)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]-4-(4-Hydroxybut-1-Yn-1- Yl)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2001

b:51.3
occ:1.00
 CL19 A:NXV2001 0.0 51.3 1.0
C15 A:NXV2001 1.7 51.7 1.0
C14 A:NXV2001 2.7 50.4 1.0
C16 A:NXV2001 2.7 51.8 1.0
CL18 A:NXV2001 3.1 46.9 1.0
CD2 A:PHE1041 3.2 37.4 1.0
CE2 A:PHE1041 3.4 39.3 1.0
CG2 A:ILE950 3.5 37.6 1.0
CG1 A:VAL1038 3.8 38.5 1.0
CG A:TYR1023 4.0 31.6 1.0
CD1 A:TYR1023 4.0 32.3 1.0
C13 A:NXV2001 4.0 51.5 1.0
C17 A:NXV2001 4.0 53.0 1.0
CD1 A:ILE950 4.1 41.1 1.0
CB A:TYR1023 4.1 33.6 1.0
CG1 A:ILE950 4.1 35.5 1.0
CG A:PHE1041 4.3 36.0 1.0
CB A:ILE950 4.4 36.4 1.0
C12 A:NXV2001 4.5 53.6 1.0
CZ A:PHE1041 4.5 37.6 1.0
CD1 A:TYR1070 4.6 33.7 1.0
CG2 A:VAL1038 4.6 40.1 1.0
CD2 A:TYR1023 4.6 31.9 1.0
CE1 A:TYR1023 4.6 32.9 1.0
CB A:VAL1038 4.7 40.0 1.0
CB A:PHE1041 4.8 35.0 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 02:52:06 2024

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