Fluorine in PDB 8tk3: Human VH1-Related Dual-Specificity Phosphatase (Vhr) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites

Enzymatic activity of Human VH1-Related Dual-Specificity Phosphatase (Vhr) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites

All present enzymatic activity of Human VH1-Related Dual-Specificity Phosphatase (Vhr) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites:
3.1.3.16; 3.1.3.48;

Protein crystallography data

The structure of Human VH1-Related Dual-Specificity Phosphatase (Vhr) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites, PDB code: 8tk3 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) 40.25 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.133, 52.467, 100.493, 90, 90, 90
R / Rfree (%) 18.6 / 25.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human VH1-Related Dual-Specificity Phosphatase (Vhr) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites (pdb code 8tk3). 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) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites, PDB code: 8tk3:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8tk3

Go back to Fluorine Binding Sites List in 8tk3
Fluorine binding site 1 out of 4 in the Human VH1-Related Dual-Specificity Phosphatase (Vhr) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites


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) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:69.1
occ:1.00
 F1 A:I2X201 0.0 69.1 1.0
C4 A:I2X201 1.3 78.0 1.0
H3 A:I2X201 2.0 78.0 1.0
F2 A:I2X201 2.1 78.0 1.0
C3 A:I2X201 2.4 81.2 1.0
O A:HOH383 2.7 49.2 1.0
C2 A:I2X201 3.2 74.5 1.0
N1 A:I2X201 3.3 88.4 1.0
H2 A:I2X201 3.3 74.5 1.0
NH1 A:ARG155 3.4 25.8 1.0
O A:HOH304 3.5 50.6 1.0
O A:HOH381 3.5 36.4 1.0
CZ A:ARG155 4.4 28.8 1.0
NH2 A:ARG155 4.4 27.8 1.0
C5 A:I2X201 4.5 86.2 1.0
C1 A:I2X201 4.5 69.4 1.0
OE2 A:GLU159 4.5 38.9 1.0
O A:GLN156 4.5 29.8 1.0
CG A:GLU159 4.6 28.1 1.0
O A:ARG155 4.7 26.1 1.0
CD A:GLU159 4.8 29.4 1.0

Fluorine binding site 2 out of 4 in 8tk3

Go back to Fluorine Binding Sites List in 8tk3
Fluorine binding site 2 out of 4 in the Human VH1-Related Dual-Specificity Phosphatase (Vhr) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites


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) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:78.0
occ:1.00
 F2 A:I2X201 0.0 78.0 1.0
C4 A:I2X201 1.3 78.0 1.0
H3 A:I2X201 2.0 78.0 1.0
F1 A:I2X201 2.1 69.1 1.0
C3 A:I2X201 2.4 81.2 1.0
N1 A:I2X201 2.7 88.4 1.0
O A:GLN156 2.8 29.8 1.0
O A:HOH304 3.0 50.6 1.0
C2 A:I2X201 3.6 74.5 1.0
C A:GLN156 3.7 29.4 1.0
CA A:GLN156 4.0 31.6 1.0
C5 A:I2X201 4.0 86.2 1.0
H2 A:I2X201 4.0 74.5 1.0
NH1 A:ARG155 4.2 25.8 1.0
O A:ARG155 4.2 26.1 1.0
H4 A:I2X201 4.6 86.2 1.0
O A:HOH383 4.6 49.2 1.0
CG A:GLN156 4.7 47.1 1.0
C1 A:I2X201 4.7 69.4 1.0
N A:ASN157 4.8 24.1 1.0
N2 A:I2X201 4.9 70.6 1.0
CB A:GLN156 4.9 37.5 1.0
N A:GLN156 5.0 31.9 1.0
C A:ARG155 5.0 29.0 1.0

Fluorine binding site 3 out of 4 in 8tk3

Go back to Fluorine Binding Sites List in 8tk3
Fluorine binding site 3 out of 4 in the Human VH1-Related Dual-Specificity Phosphatase (Vhr) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites


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) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:72.2
occ:1.00
 F1 A:I2X202 0.0 72.2 1.0
C4 A:I2X202 1.3 71.1 1.0
H3 A:I2X202 1.9 71.1 1.0
F2 A:I2X202 2.1 66.9 1.0
C3 A:I2X202 2.4 73.0 1.0
H2 A:I2X202 2.7 86.0 1.0
C2 A:I2X202 3.0 86.0 1.0
N1 A:I2X202 3.6 74.6 1.0
C1 A:DMS203 3.9 73.0 1.0
CD A:PRO35 4.0 33.0 1.0
C1 A:I2X202 4.4 84.2 1.0
CG A:PRO35 4.5 33.8 1.0
CG1 A:ILE153 4.7 38.3 1.0
C5 A:I2X202 4.7 73.2 1.0
CG2 A:THR34 4.8 36.9 1.0
CD1 A:ILE153 4.9 44.0 1.0

Fluorine binding site 4 out of 4 in 8tk3

Go back to Fluorine Binding Sites List in 8tk3
Fluorine binding site 4 out of 4 in the Human VH1-Related Dual-Specificity Phosphatase (Vhr) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites


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) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4- Ol at Two Allosteric Sites within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:66.9
occ:1.00
 F2 A:I2X202 0.0 66.9 1.0
C4 A:I2X202 1.3 71.1 1.0
H3 A:I2X202 2.0 71.1 1.0
F1 A:I2X202 2.1 72.2 1.0
C3 A:I2X202 2.3 73.0 1.0
N1 A:I2X202 2.8 74.6 1.0
C2 A:I2X202 3.4 86.0 1.0
H2 A:I2X202 3.7 86.0 1.0
CG1 A:ILE153 3.9 38.3 1.0
CE A:MET145 4.1 37.6 1.0
CG2 A:THR34 4.1 36.9 1.0
C5 A:I2X202 4.1 73.2 1.0
SD A:MET145 4.2 37.1 1.0
CG2 A:ILE153 4.4 36.9 1.0
CB A:ILE153 4.5 36.3 1.0
C1 A:I2X202 4.6 84.2 1.0
CD1 A:ILE153 4.7 44.0 1.0
H4 A:I2X202 4.8 73.2 1.0
N2 A:I2X202 4.9 73.7 1.0
CB A:THR34 4.9 37.4 1.0

Reference:

A.E.Aleshin, J.Wu, L.J.Lambert, N.D.P.Cosford, L.Tautz. Human VH1-Related Dual-Specificity Phosphatase (Vhr) Having Oxidized Catalytic Cysteine and Complexed with 6-(Difluoromethyl)Pyrimidin-4-Ol at Two Allosteric Sites To Be Published.
Page generated: Sat Sep 28 20:32:23 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy