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Fluorine in PDB 2fjn: The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2

Enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2

All present enzymatic activity of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2:
3.1.3.48;

Protein crystallography data

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2, PDB code: 2fjn was solved by E.Asante-Appiah, S.Patel, C.Desponts, J.M.Taylor, C.Lau, C.Dufresne, M.Therien, R.Friesen, J.W.Becker, Y.Leblanc, B.P.Kennedy, G.Scapin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 13.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 87.429, 85.617, 137.272, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 2fjn:

The structure of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 (pdb code 2fjn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2, PDB code: 2fjn:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 2fjn

Go back to Fluorine Binding Sites List in 2fjn
Fluorine binding site 1 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:22.6
occ:1.00
 F30 A:073401 0.0 22.6 1.0
C28 A:073401 1.3 23.1 1.0
F29 A:073401 2.2 24.0 1.0
C5 A:073401 2.3 22.2 1.0
P31 A:073401 2.6 21.6 1.0
C4 A:073401 2.7 23.0 1.0
O A:HOH44 2.8 26.2 1.0
O33 A:073401 3.0 24.3 1.0
O32 A:073401 3.1 20.7 1.0
CE1 A:PHE682 3.3 23.8 1.0
CG A:GLN762 3.5 18.4 1.0
C6 A:073401 3.5 22.5 1.0
CZ A:PHE682 3.6 24.6 1.0
CB A:GLN762 3.6 20.8 1.0
CA A:GLY720 3.7 21.5 1.0
CD1 A:PHE682 3.8 25.2 1.0
N A:GLY720 3.9 21.2 1.0
O34 A:073401 3.9 22.9 1.0
C3 A:073401 4.0 20.9 1.0
CE2 A:PHE682 4.2 24.7 1.0
CG A:PHE682 4.4 26.0 1.0
CD2 A:PHE682 4.6 24.3 1.0
CG1 A:ILE719 4.6 19.6 1.0
N A:PHE682 4.6 28.5 1.0
C1 A:073401 4.6 22.2 1.0
CD A:GLN762 4.7 18.7 1.0
N A:ARG721 4.8 22.0 1.0
C A:GLY720 4.8 21.6 1.0
OE1 A:GLN762 4.9 19.5 1.0
C2 A:073401 4.9 23.1 1.0
CA A:PHE682 4.9 28.3 1.0

Fluorine binding site 2 out of 4 in 2fjn

Go back to Fluorine Binding Sites List in 2fjn
Fluorine binding site 2 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:24.0
occ:1.00
 F29 A:073401 0.0 24.0 1.0
C28 A:073401 1.3 23.1 1.0
F30 A:073401 2.2 22.6 1.0
C5 A:073401 2.3 22.2 1.0
P31 A:073401 2.6 21.6 1.0
C6 A:073401 2.8 22.5 1.0
O A:HOH44 3.0 26.2 1.0
O32 A:073401 3.0 20.7 1.0
O34 A:073401 3.0 22.9 1.0
CE2 A:PHE682 3.5 24.7 1.0
C4 A:073401 3.6 23.0 1.0
CZ A:PHE682 3.7 24.6 1.0
NH2 A:ARG721 3.7 20.9 1.0
N A:PHE682 3.8 28.5 1.0
O33 A:073401 3.8 24.3 1.0
CD2 A:PHE682 3.8 24.3 1.0
CE1 A:PHE682 4.0 23.8 1.0
C1 A:073401 4.1 22.2 1.0
CG A:PHE682 4.2 26.0 1.0
CA A:ASP681 4.2 29.5 1.0
NE A:ARG721 4.2 22.2 1.0
CD1 A:PHE682 4.3 25.2 1.0
CZ A:ARG721 4.3 22.6 1.0
CB A:ASP681 4.3 30.3 1.0
C A:ASP681 4.4 29.3 1.0
CD2 A:LEU619 4.5 50.6 1.0
CA A:PHE682 4.6 28.3 1.0
OD2 A:ASP681 4.6 35.2 1.0
C3 A:073401 4.8 20.9 1.0
CG A:ASP681 4.9 33.7 1.0
CB A:SER716 4.9 23.1 1.0
CB A:PHE682 5.0 27.6 1.0
C2 A:073401 5.0 23.1 1.0

Fluorine binding site 3 out of 4 in 2fjn

Go back to Fluorine Binding Sites List in 2fjn
Fluorine binding site 3 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:24.1
occ:1.00
 F30 B:073402 0.0 24.1 1.0
C28 B:073402 1.3 22.8 1.0
F29 B:073402 2.2 21.6 1.0
C5 B:073402 2.3 20.6 1.0
P31 B:073402 2.6 20.9 1.0
C4 B:073402 2.7 21.3 1.0
O B:HOH115 2.7 27.8 1.0
O32 B:073402 3.0 22.1 1.0
O33 B:073402 3.0 23.3 1.0
CE1 B:PHE682 3.3 20.4 1.0
CG B:GLN762 3.5 18.7 1.0
C6 B:073402 3.6 21.0 1.0
CZ B:PHE682 3.6 20.4 1.0
CB B:GLN762 3.6 18.9 1.0
CA B:GLY720 3.7 19.1 1.0
CD1 B:PHE682 3.7 20.3 1.0
N B:GLY720 3.8 19.1 1.0
O34 B:073402 3.9 20.4 1.0
C3 B:073402 4.0 19.7 1.0
CE2 B:PHE682 4.2 21.9 1.0
CG B:PHE682 4.2 23.2 1.0
CD2 B:PHE682 4.4 21.6 1.0
N B:PHE682 4.5 25.4 1.0
CD B:GLN762 4.5 20.0 1.0
OE1 B:GLN762 4.6 19.7 1.0
CG1 B:ILE719 4.6 13.9 1.0
C1 B:073402 4.7 21.1 1.0
N B:ARG721 4.7 20.6 1.0
C B:GLY720 4.7 20.6 1.0
CA B:PHE682 4.8 25.6 1.0
C2 B:073402 4.9 21.4 1.0

Fluorine binding site 4 out of 4 in 2fjn

Go back to Fluorine Binding Sites List in 2fjn
Fluorine binding site 4 out of 4 in the The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Structure of Phosphotyrosine Phosphatase 1B in Complex with Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:21.6
occ:1.00
 F29 B:073402 0.0 21.6 1.0
C28 B:073402 1.3 22.8 1.0
F30 B:073402 2.2 24.1 1.0
C5 B:073402 2.3 20.6 1.0
P31 B:073402 2.6 20.9 1.0
C6 B:073402 2.8 21.0 1.0
O32 B:073402 3.0 22.1 1.0
O B:HOH115 3.0 27.8 1.0
O34 B:073402 3.1 20.4 1.0
CE2 B:PHE682 3.4 21.9 1.0
NH2 B:ARG721 3.5 20.9 1.0
C4 B:073402 3.6 21.3 1.0
CD2 B:PHE682 3.6 21.6 1.0
CZ B:PHE682 3.6 20.4 1.0
N B:PHE682 3.7 25.4 1.0
O33 B:073402 3.8 23.3 1.0
CG B:PHE682 4.0 23.2 1.0
CE1 B:PHE682 4.0 20.4 1.0
CA B:ASP681 4.1 27.2 1.0
CZ B:ARG721 4.1 21.4 1.0
C1 B:073402 4.2 21.1 1.0
CD1 B:PHE682 4.2 20.3 1.0
CB B:ASP681 4.2 31.2 1.0
NE B:ARG721 4.2 19.8 1.0
C B:ASP681 4.3 26.6 1.0
CA B:PHE682 4.6 25.6 1.0
C3 B:073402 4.7 19.7 1.0
OD2 B:ASP681 4.8 37.1 1.0
CB B:PHE682 4.9 23.5 1.0
CG B:ASP681 4.9 35.1 1.0
C2 B:073402 5.0 21.4 1.0

Reference:

E.Asante-Appiah, S.Patel, C.Desponts, J.M.Taylor, C.Lau, C.Dufresne, M.Therien, R.Friesen, J.W.Becker, Y.Leblanc, B.P.Kennedy, G.Scapin. Conformation-Assisted Inhibition of Protein-Tyrosine Phosphatase-1B Elicits Inhibitor Selectivity Over T-Cell Protein-Tyrosine Phosphatase. J.Biol.Chem. V. 281 8010 2006.
ISSN: ISSN 0021-9258
PubMed: 16407290
DOI: 10.1074/JBC.M511827200
Page generated: Wed Jul 31 14:11:16 2024

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