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Fluorine in PDB 1pxh: Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2

Enzymatic activity of Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2

All present enzymatic activity of Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2:
3.1.3.48;

Protein crystallography data

The structure of Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2, PDB code: 1pxh was solved by J.P.Sun, A.Fedorov, S.Y.Lee, X.L.Guo, K.Shen, D.S.Lawrence, S.C.Almo, Z.Y.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.840, 85.678, 88.678, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 20.7

Other elements in 1pxh:

The structure of Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2 (pdb code 1pxh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2, PDB code: 1pxh:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 1pxh

Go back to Fluorine Binding Sites List in 1pxh
Fluorine binding site 1 out of 4 in the Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:19.5
occ:1.00
F6 A:SNA401 0.0 19.5 1.0
C5 A:SNA401 1.4 19.2 1.0
F7 A:SNA401 2.3 20.2 1.0
C8 A:SNA401 2.3 19.7 1.0
P1 A:SNA401 2.6 18.5 1.0
C13 A:SNA401 2.9 18.1 1.0
O A:HOH604 3.0 16.4 1.0
O3 A:SNA401 3.1 19.4 1.0
O4 A:SNA401 3.2 21.9 1.0
CB A:ASP181 3.5 34.4 1.0
CE2 A:PHE182 3.6 22.9 1.0
N A:PHE182 3.6 21.4 1.0
NH2 A:ARG221 3.7 13.8 1.0
CZ A:PHE182 3.7 21.8 1.0
CD2 A:PHE182 3.7 23.0 1.0
C9 A:SNA401 3.8 18.0 1.0
CA A:ASP181 3.9 23.6 1.0
O2 A:SNA401 3.9 15.4 1.0
CE1 A:PHE182 4.0 23.8 1.0
CG A:PHE182 4.0 22.6 1.0
C A:ASP181 4.1 23.1 1.0
CD1 A:PHE182 4.1 23.2 1.0
NE A:ARG221 4.3 15.4 1.0
C12 A:SNA401 4.3 19.4 1.0
CZ A:ARG221 4.3 14.6 1.0
CA A:PHE182 4.6 21.6 1.0
CG A:ASP181 4.8 37.0 1.0
CB A:PHE182 4.9 24.5 1.0
C10 A:SNA401 4.9 18.2 1.0
OD2 A:ASP181 4.9 38.0 1.0

Fluorine binding site 2 out of 4 in 1pxh

Go back to Fluorine Binding Sites List in 1pxh
Fluorine binding site 2 out of 4 in the Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:20.2
occ:1.00
F7 A:SNA401 0.0 20.2 1.0
C5 A:SNA401 1.4 19.2 1.0
F6 A:SNA401 2.3 19.5 1.0
C8 A:SNA401 2.4 19.7 1.0
P1 A:SNA401 2.5 18.5 1.0
O A:HOH604 2.7 16.4 1.0
C9 A:SNA401 2.8 18.0 1.0
O3 A:SNA401 3.0 19.4 1.0
O2 A:SNA401 3.0 15.4 1.0
CG A:GLN262 3.4 18.3 1.0
CE1 A:PHE182 3.5 23.8 1.0
CA A:GLY220 3.6 15.1 1.0
CB A:GLN262 3.7 17.0 1.0
N A:GLY220 3.8 13.2 1.0
C13 A:SNA401 3.8 18.1 1.0
CD1 A:PHE182 3.9 23.2 1.0
O4 A:SNA401 3.9 21.9 1.0
CZ A:PHE182 3.9 21.8 1.0
C10 A:SNA401 4.2 18.2 1.0
CD A:GLN262 4.4 20.0 1.0
CG A:PHE182 4.5 22.6 1.0
CG1 A:ILE219 4.5 13.5 1.0
CE2 A:PHE182 4.5 22.9 1.0
N A:PHE182 4.6 21.4 1.0
OE1 A:GLN262 4.6 19.3 1.0
C A:GLY220 4.7 12.9 1.0
N A:ARG221 4.7 13.6 1.0
CD2 A:PHE182 4.7 23.0 1.0
CA A:PHE182 4.9 21.6 1.0
C12 A:SNA401 5.0 19.4 1.0

Fluorine binding site 3 out of 4 in 1pxh

Go back to Fluorine Binding Sites List in 1pxh
Fluorine binding site 3 out of 4 in the Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:61.4
occ:1.00
F40 A:SNA401 0.0 61.4 1.0
C39 A:SNA401 1.4 59.2 1.0
F41 A:SNA401 2.2 60.9 1.0
C43 A:SNA401 2.4 55.8 1.0
P35 A:SNA401 2.7 61.7 1.0
C44 A:SNA401 2.9 52.9 1.0
O37 A:SNA401 3.1 61.4 1.0
O38 A:SNA401 3.3 61.4 1.0
NZ A:LYS41 3.8 49.2 1.0
CD A:LYS41 3.9 45.3 1.0
C42 A:SNA401 3.9 52.6 1.0
O36 A:SNA401 4.1 59.9 1.0
CG A:LYS41 4.2 42.1 1.0
CE A:LYS41 4.3 47.7 1.0
C45 A:SNA401 4.4 50.0 1.0
CD A:ARG47 4.6 41.5 1.0
O A:HOH588 4.7 41.2 1.0
CB A:ARG47 4.8 34.6 1.0
CG A:ARG47 4.9 37.0 1.0

Fluorine binding site 4 out of 4 in 1pxh

Go back to Fluorine Binding Sites List in 1pxh
Fluorine binding site 4 out of 4 in the Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Protein Tyrosine Phosphatase 1B with Potent and Selective Bidentate Inhibitor Compound 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:60.9
occ:1.00
F41 A:SNA401 0.0 60.9 1.0
C39 A:SNA401 1.4 59.2 1.0
F40 A:SNA401 2.2 61.4 1.0
C43 A:SNA401 2.4 55.8 1.0
P35 A:SNA401 2.8 61.7 1.0
C42 A:SNA401 3.0 52.6 1.0
O37 A:SNA401 3.2 61.4 1.0
O36 A:SNA401 3.4 59.9 1.0
CD A:ARG47 3.5 41.5 1.0
NH1 A:ARG47 3.7 39.9 1.0
C44 A:SNA401 3.8 52.9 1.0
NE A:ARG47 4.2 39.8 1.0
O38 A:SNA401 4.2 61.4 1.0
CZ A:ARG47 4.3 42.2 1.0
CG A:ARG47 4.5 37.0 1.0
C47 A:SNA401 4.5 50.4 1.0
CB A:ARG47 4.8 34.6 1.0

Reference:

J.P.Sun, A.A.Fedorov, S.Y.Lee, X.L.Guo, K.Shen, D.S.Lawrence, S.C.Almo, Z.Y.Zhang. Crystal Structure of PTP1B Complexed with A Potent and Selective Bidentate Inhibitor. J.Biol.Chem. V. 278 12406 2003.
ISSN: ISSN 0021-9258
PubMed: 12547827
DOI: 10.1074/JBC.M212491200
Page generated: Wed Jul 31 12:22:27 2024

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