Chlorine in PDB 3qcg: Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3-Bromo-4-Chlorobenzyl)Sulfanyl]Thiophene-2- Carboxylic Acid

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

All present enzymatic activity of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3-Bromo-4-Chlorobenzyl)Sulfanyl]Thiophene-2- Carboxylic Acid:
3.1.3.48;

Protein crystallography data

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

*Resolution Low / High (Å)*	27.58 / 2.05
*Space group*	P 3₂ 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	75.500, 75.500, 152.100, 90.00, 90.00, 120.00
*R / R_free (%)*	21.7 / 25.3

Other elements in 3qcg:

The structure of Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3-Bromo-4-Chlorobenzyl)Sulfanyl]Thiophene-2- Carboxylic Acid also contains other interesting chemical elements:

Bromine

(Br)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3-Bromo-4-Chlorobenzyl)Sulfanyl]Thiophene-2- Carboxylic Acid (pdb code 3qcg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3-Bromo-4-Chlorobenzyl)Sulfanyl]Thiophene-2- Carboxylic Acid, PDB code: 3qcg:

Chlorine binding site 1 out of 1 in 3qcg

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Chlorine Binding Sites List in 3qcg

Chlorine binding site 1 out of 1 in the Human Receptor Protein Tyrosine Phosphatase Gamma, Domain 1, in Complex with 3-[(3-Bromo-4-Chlorobenzyl)Sulfanyl]Thiophene-2- Carboxylic 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 3-[(3-Bromo-4-Chlorobenzyl)Sulfanyl]Thiophene-2- Carboxylic Acid within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl2001 b:28.3 occ:0.50	CL18	A:NX12001	0.0	28.3	0.5
	C16	A:NX12001	1.7	28.1	0.5
	C14	A:NX12001	2.7	28.7	0.5
	C15	A:NX12001	2.7	29.1	0.5
	BR17	A:NX12001	3.2	29.2	0.5
	CD2	A:PHE1041	3.2	21.2	1.0
	CE2	A:PHE1041	3.4	22.9	1.0
	CG2	A:ILE950	3.7	25.7	1.0
	CG1	A:VAL1038	3.7	23.9	1.0
	CD1	A:ILE950	3.9	23.6	1.0
	CG	A:TYR1023	4.0	20.8	1.0
	C13	A:NX12001	4.0	28.6	0.5
	C12	A:NX12001	4.0	29.4	0.5
	CB	A:TYR1023	4.1	23.3	1.0
	CD1	A:TYR1023	4.1	24.0	1.0
	CZ3	A:TRP1026	4.1	38.2	0.5
	CG1	A:ILE950	4.2	23.8	1.0
	CG	A:PHE1041	4.2	23.2	1.0
	CZ	A:PHE1041	4.5	25.2	1.0
	C11	A:NX12001	4.5	28.1	0.5
	CD1	A:TYR1070	4.5	19.2	1.0
	CB	A:ILE950	4.6	23.9	1.0
	CG2	A:VAL1038	4.6	24.6	1.0
	CD2	A:TYR1023	4.6	25.0	1.0
	CB	A:VAL1038	4.7	24.4	1.0
	CE1	A:TYR1023	4.7	21.4	1.0
	CB	A:PHE1041	4.8	21.8	1.0
	CE3	A:TRP1026	4.8	40.4	0.5
	CH2	A:TRP1026	5.0	39.2	0.5

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 02:50:12 2024

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