Bromine 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:

Chlorine

(Cl)

1 atom

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total only one binding site of Bromine 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:

Bromine binding site 1 out of 1 in 3qcg

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Bromine Binding Sites List in 3qcg

Bromine 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 Bromine with other atoms in the Br 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:Br2001 b:29.2 occ:0.50	BR17	A:NX12001	0.0	29.2	0.5
	C14	A:NX12001	1.9	28.7	0.5
	C12	A:NX12001	2.8	29.4	0.5
	C16	A:NX12001	2.9	28.1	0.5
	CL18	A:NX12001	3.2	28.3	0.5
	CA	A:TYR1070	3.4	20.1	1.0
	N	A:TYR1070	3.4	19.5	1.0
	CB	A:TYR1070	3.6	20.6	1.0
	CG1	A:VAL1038	3.7	23.9	1.0
	O	A:ARG1066	4.0	17.0	1.0
	CG2	A:THR1069	4.0	19.3	1.0
	C	A:THR1069	4.0	20.9	1.0
	CD1	A:TYR1070	4.1	19.2	1.0
	C11	A:NX12001	4.1	28.1	0.5
	CD1	A:ILE950	4.2	23.6	1.0
	CD1	A:ILE1073	4.2	21.7	1.0
	C15	A:NX12001	4.2	29.1	0.5
	CG	A:TYR1070	4.3	21.9	1.0
	CB	A:THR1069	4.3	20.9	1.0
	O	A:THR1069	4.5	21.6	1.0
	CG2	A:VAL1042	4.5	22.2	1.0
	C13	A:NX12001	4.7	28.6	0.5
	C	A:TYR1070	4.8	19.3	1.0
	CG2	A:ILE950	4.8	25.7	1.0
	CH2	A:TRP1026	4.8	39.2	0.5
	CA	A:THR1069	4.9	19.4	1.0
	CZ3	A:TRP1026	4.9	38.2	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: Wed Jul 10 20:14:00 2024

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