Fluorine in PDB 2cne: Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B

Enzymatic activity of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B

All present enzymatic activity of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B:
3.1.3.48;

Protein crystallography data

The structure of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B, PDB code: 2cne was solved by P.J.Ala, L.Gonneville, M.Hillman, M.Becker-Pasha, E.W.Yue, B.Douty, B.Wayland, P.Polam, M.L.Crawley, E.Mclaughlin, R.B.Sparks, B.Glass, A.Takvorian, A.P.Combs, T.C.Burn, G.F.Hollis, R.Wynn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	10.00 / 1.80
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	62.110, 70.980, 83.780, 90.00, 90.00, 90.00
*R / R_free (%)*	n/a / n/a

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B (pdb code 2cne). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B, PDB code: 2cne:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 2cne

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Fluorine Binding Sites List in 2cne

Fluorine binding site 1 out of 4 in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1281 b:43.4 occ:1.00	F13	A:DFJ1281	0.0	43.4	1.0
	C11	A:DFJ1281	1.5	42.6	1.0
	F14	A:DFJ1281	2.3	44.5	1.0
	C2	A:DFJ1281	2.5	38.4	1.0
	P12	A:DFJ1281	2.5	45.3	1.0
	O15	A:DFJ1281	2.8	46.8	1.0
	C3	A:DFJ1281	3.0	35.7	1.0
	O17	A:DFJ1281	3.1	47.3	1.0
	C1	A:DFJ1281	3.7	35.5	1.0
	O16	A:DFJ1281	4.0	47.0	1.0
	CD	A:ARG47	4.2	25.3	1.0
	C4	A:DFJ1281	4.4	32.6	1.0
	NE	A:ARG47	4.9	26.4	1.0
	NH1	A:ARG47	4.9	25.0	1.0
	C6	A:DFJ1281	4.9	32.9	1.0

Fluorine binding site 2 out of 4 in 2cne

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Fluorine Binding Sites List in 2cne

Fluorine binding site 2 out of 4 in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1281 b:44.5 occ:1.00	F14	A:DFJ1281	0.0	44.5	1.0
	C11	A:DFJ1281	1.5	42.6	1.0
	F13	A:DFJ1281	2.3	43.4	1.0
	P12	A:DFJ1281	2.5	45.3	1.0
	C2	A:DFJ1281	2.5	38.4	1.0
	O15	A:DFJ1281	2.6	46.8	1.0
	C1	A:DFJ1281	2.9	35.5	1.0
	O16	A:DFJ1281	3.0	47.0	1.0
	C3	A:DFJ1281	3.8	35.7	1.0
	O17	A:DFJ1281	4.0	47.3	1.0
	C6	A:DFJ1281	4.3	32.9	1.0
	NH1	A:ARG47	4.7	25.0	1.0

Fluorine binding site 3 out of 4 in 2cne

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Fluorine Binding Sites List in 2cne

Fluorine binding site 3 out of 4 in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1281 b:17.4 occ:1.00	F66	A:DFJ1281	0.0	17.4	1.0
	C65	A:DFJ1281	1.4	12.7	1.0
	C58	A:DFJ1281	2.4	13.2	1.0
	F67	A:DFJ1281	2.4	15.2	1.0
	P68	A:DFJ1281	2.7	14.0	1.0
	C59	A:DFJ1281	2.8	12.0	1.0
	O71	A:DFJ1281	3.1	15.2	1.0
	O69	A:DFJ1281	3.1	15.2	1.0
	O	A:HOH2228	3.2	16.1	1.0
	CE2	A:PHE182	3.5	18.3	1.0
	C57	A:DFJ1281	3.6	13.3	1.0
	NH2	A:ARG221	3.6	13.3	1.0
	CD2	A:PHE182	3.7	18.6	1.0
	CB	A:ASP181	3.7	17.7	1.0
	CZ	A:PHE182	3.7	17.8	1.0
	N	A:PHE182	3.8	13.7	1.0
	CA	A:ASP181	4.0	16.2	1.0
	O70	A:DFJ1281	4.0	15.8	1.0
	CG	A:PHE182	4.1	16.5	1.0
	CE1	A:PHE182	4.2	18.1	1.0
	C60	A:DFJ1281	4.2	13.1	1.0
	NE	A:ARG221	4.2	11.6	1.0
	CZ	A:ARG221	4.3	13.3	1.0
	C	A:ASP181	4.3	14.9	1.0
	CD1	A:PHE182	4.3	18.2	1.0
	CA	A:PHE182	4.7	13.8	1.0
	C56	A:DFJ1281	4.8	13.8	1.0
	O	A:HOH2136	4.9	34.8	1.0
	CG	A:ASP181	4.9	22.9	1.0
	C37	A:DFJ1281	4.9	11.6	1.0
	CB	A:PHE182	5.0	14.4	1.0

Fluorine binding site 4 out of 4 in 2cne

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Fluorine Binding Sites List in 2cne

Fluorine binding site 4 out of 4 in the Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Insights Into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1281 b:15.2 occ:1.00	F67	A:DFJ1281	0.0	15.2	1.0
	C65	A:DFJ1281	1.4	12.7	1.0
	F66	A:DFJ1281	2.4	17.4	1.0
	C58	A:DFJ1281	2.4	13.2	1.0
	P68	A:DFJ1281	2.6	14.0	1.0
	O	A:HOH2228	2.7	16.1	1.0
	C57	A:DFJ1281	2.7	13.3	1.0
	O69	A:DFJ1281	2.9	15.2	1.0
	O70	A:DFJ1281	3.1	15.8	1.0
	CG	A:GLN262	3.4	13.1	1.0
	CE1	A:PHE182	3.5	18.1	1.0
	CA	A:GLY220	3.6	13.7	1.0
	C59	A:DFJ1281	3.7	12.0	1.0
	CZ	A:PHE182	3.7	17.8	1.0
	CB	A:GLN262	3.7	12.7	1.0
	N	A:GLY220	3.8	14.2	1.0
	CD1	A:PHE182	3.8	18.2	1.0
	O71	A:DFJ1281	4.0	15.2	1.0
	C56	A:DFJ1281	4.1	13.8	1.0
	CE2	A:PHE182	4.3	18.3	1.0
	CG	A:PHE182	4.4	16.5	1.0
	CD	A:GLN262	4.5	15.5	1.0
	CD2	A:PHE182	4.6	18.6	1.0
	CG1	A:ILE219	4.6	12.6	1.0
	N	A:PHE182	4.6	13.7	1.0
	OE1	A:GLN262	4.7	14.7	1.0
	N	A:ARG221	4.7	12.6	1.0
	C	A:GLY220	4.7	12.7	1.0
	C60	A:DFJ1281	4.9	13.1	1.0
	CA	A:PHE182	4.9	13.8	1.0
	C37	A:DFJ1281	4.9	11.6	1.0

Reference:

P.J.Ala, L.Gonneville, M.Hillman, M.Becker-Pasha, E.W.Yue, B.Douty, B.Wayland, P.Polam, M.L.Crawley, E.Mclaughlin, R.B.Sparks, B.Glass, A.Takvorian, A.P.Combs, T.C.Burn, G.F.Hollis, R.Wynn. Structural Insights Into the Design of Nonpeptidic Isothiazolidinone-Containing Inhibitors of Protein- Tyrosine Phosphatase 1B. J.Biol.Chem. V. 281 38013 2006.
ISSN: ISSN 0021-9258
PubMed: 17028182
DOI: 10.1074/JBC.M607913200

Page generated: Wed Jul 31 14:00:09 2024

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