Fluorine in PDB 8tk2: Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid

Enzymatic activity of Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid

All present enzymatic activity of Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid:
3.1.3.16; 3.1.3.48;

Protein crystallography data

The structure of Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid, PDB code: 8tk2 was solved by A.E.Aleshin, J.Wu, L.J.Lambert, N.D.P.Cosford, L.Tautz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.69 / 1.70
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 35.536, 44.328, 59.863, 78.07, 89.99, 81.69
R / Rfree (%) 17.6 / 22.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid (pdb code 8tk2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid, PDB code: 8tk2:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8tk2

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Fluorine binding site 1 out of 4 in the Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:82.8
occ:1.00
 F12 A:I1Y201 0.0 82.8 1.0
C11 A:I1Y201 1.4 75.3 1.0
C13 A:I1Y201 2.4 69.0 1.0
C10 A:I1Y201 2.4 66.4 1.0
C14 A:I1Y201 3.6 60.8 1.0
C09 A:I1Y201 3.7 58.5 1.0
OE2 A:GLU126 4.1 45.2 1.0
C08 A:I1Y201 4.2 55.4 1.0
O A:HOH390 4.3 37.8 1.0
CG A:GLU126 4.5 35.0 1.0
CD A:GLU126 4.6 38.1 1.0
F15 A:I1Y201 4.7 57.4 1.0

Fluorine binding site 2 out of 4 in 8tk2

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Fluorine binding site 2 out of 4 in the Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:57.4
occ:1.00
 F15 A:I1Y201 0.0 57.4 1.0
C14 A:I1Y201 1.4 60.8 1.0
C13 A:I1Y201 2.4 69.0 1.0
C08 A:I1Y201 2.4 55.4 1.0
C07 A:I1Y201 2.8 46.0 1.0
C11 A:I1Y201 3.6 75.3 1.0
C09 A:I1Y201 3.6 58.5 1.0
CD2 A:LEU25 3.7 34.5 1.0
CD2 A:TYR128 3.7 26.2 1.0
CE2 A:TYR128 4.1 30.3 1.0
C10 A:I1Y201 4.2 66.4 1.0
N06 A:I1Y201 4.3 44.8 1.0
CG A:TYR128 4.4 22.9 1.0
CG A:GLU126 4.4 35.0 1.0
CB A:GLU126 4.7 28.1 1.0
CB A:TYR128 4.7 23.9 1.0
F12 A:I1Y201 4.7 82.8 1.0
O A:HOH354 4.9 36.5 1.0

Fluorine binding site 3 out of 4 in 8tk2

Go back to Fluorine Binding Sites List in 8tk2
Fluorine binding site 3 out of 4 in the Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:90.3
occ:1.00
 F12 B:I1Y201 0.0 90.3 1.0
C11 B:I1Y201 1.4 84.8 1.0
C13 B:I1Y201 2.4 77.3 1.0
C10 B:I1Y201 2.4 78.3 1.0
C14 B:I1Y201 3.6 71.5 1.0
C09 B:I1Y201 3.7 72.1 1.0
C08 B:I1Y201 4.2 63.3 1.0
OE2 B:GLU126 4.5 45.8 1.0
O B:HOH398 4.5 53.2 1.0
F15 B:I1Y201 4.7 73.0 1.0

Fluorine binding site 4 out of 4 in 8tk2

Go back to Fluorine Binding Sites List in 8tk2
Fluorine binding site 4 out of 4 in the Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human VH1-Related Dual-Specificity Phosphatase (Vhr) Complexed with 2- ((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:73.0
occ:1.00
 F15 B:I1Y201 0.0 73.0 1.0
C14 B:I1Y201 1.4 71.5 1.0
C13 B:I1Y201 2.3 77.3 1.0
C08 B:I1Y201 2.4 63.3 1.0
C07 B:I1Y201 3.0 52.0 1.0
CD2 B:LEU25 3.3 35.0 1.0
C11 B:I1Y201 3.6 84.8 1.0
C09 B:I1Y201 3.6 72.1 1.0
CD2 B:TYR128 3.8 22.5 1.0
C10 B:I1Y201 4.1 78.3 1.0
CE2 B:TYR128 4.2 27.8 1.0
CG B:GLU126 4.3 33.5 1.0
CG B:TYR128 4.4 21.3 1.0
N06 B:I1Y201 4.4 52.3 1.0
CB B:GLU126 4.6 29.3 1.0
CG B:LEU25 4.6 32.5 1.0
F12 B:I1Y201 4.7 90.3 1.0
CD1 B:LEU25 4.7 35.2 1.0
CB B:TYR128 4.8 23.6 1.0
CZ B:TYR128 5.0 26.9 1.0

Reference:

A.E.Aleshin, N.Cosford, L.Tautz. Human VH1-Related Dual-Specificity Phosphatase (Vhr) Binding 2-((2,4-Difluorobenzyl)Amino)-2-Oxoacetic Acid To Be Published.
Page generated: Sat Sep 28 20:22:18 2024

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