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Fluorine in PDB 7mog: Crystal Structure of Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7

Enzymatic activity of Crystal Structure of Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7

All present enzymatic activity of Crystal Structure of Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7:
3.1.3.48;

Protein crystallography data

The structure of Crystal Structure of Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7, PDB code: 7mog was solved by H.Wang, S.B.Shears, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.61 / 1.80
Space group P 21 3
Cell size a, b, c (Å), α, β, γ (°) 124.654, 124.654, 124.654, 90, 90, 90
R / Rfree (%) 11.9 / 14.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7 (pdb code 7mog). 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 Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7, PDB code: 7mog:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7mog

Go back to Fluorine Binding Sites List in 7mog
Fluorine binding site 1 out of 4 in the Crystal Structure of Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7


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 Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:36.4
occ:1.00
 F55 A:KDJ501 0.0 36.4 1.0
C45 A:KDJ501 1.4 28.9 1.0
C25 A:KDJ501 2.4 30.6 1.0
F65 A:KDJ501 2.5 41.3 1.0
N15 A:KDJ501 2.5 34.5 1.0
PB5 A:KDJ501 2.7 19.1 1.0
O95 A:KDJ501 2.8 26.8 1.0
O A:HOH607 2.9 59.8 1.0
O85 A:KDJ501 3.1 22.4 1.0
O24 A:KDJ501 3.4 94.6 1.0
O35 A:KDJ501 3.5 33.4 1.0
CB A:HIS155 3.6 18.4 1.0
NE A:ARG156 3.7 39.7 1.0
O75 A:KDJ501 3.8 23.3 1.0
CD2 A:HIS155 3.9 26.3 1.0
C5 A:KDJ501 4.0 42.8 1.0
CD A:ARG156 4.0 28.0 1.0
CG A:ARG156 4.0 22.6 1.0
CZ A:ARG156 4.1 42.5 1.0
CG A:HIS155 4.1 21.0 1.0
N A:ARG156 4.3 16.7 1.0
NH1 A:ARG156 4.4 53.4 1.0
C4 A:KDJ501 4.6 55.2 1.0
PA4 A:KDJ501 4.6 83.2 1.0
CA A:HIS155 4.6 15.3 1.0
NH2 A:ARG156 4.7 55.7 1.0
O14 A:KDJ501 4.7 70.3 1.0
N A:HIS155 4.7 15.2 1.0
NH2 A:ARG188 4.7 55.7 1.0
C6 A:KDJ501 4.7 39.4 1.0
O16 A:KDJ501 4.8 36.3 1.0
CB A:ARG156 4.8 19.4 1.0
O34 A:KDJ501 4.9 87.7 1.0
O46 A:KDJ501 5.0 27.8 1.0
C A:HIS155 5.0 14.8 1.0

Fluorine binding site 2 out of 4 in 7mog

Go back to Fluorine Binding Sites List in 7mog
Fluorine binding site 2 out of 4 in the Crystal Structure of Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7


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 Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:41.3
occ:1.00
 F65 A:KDJ501 0.0 41.3 1.0
C45 A:KDJ501 1.5 28.9 1.0
C25 A:KDJ501 2.4 30.6 1.0
F55 A:KDJ501 2.5 36.4 1.0
PB5 A:KDJ501 2.8 19.1 1.0
O75 A:KDJ501 2.8 23.3 1.0
O35 A:KDJ501 2.8 33.4 1.0
NH2 A:ARG156 3.0 55.7 1.0
O95 A:KDJ501 3.2 26.8 1.0
CZ A:ARG156 3.2 42.5 1.0
NE A:ARG156 3.4 39.7 1.0
N15 A:KDJ501 3.4 34.5 1.0
CD A:ARG156 3.5 28.0 1.0
NZ A:LYS151 3.9 73.0 1.0
NH1 A:ARG156 3.9 53.4 1.0
N A:LYS151 3.9 16.1 1.0
O85 A:KDJ501 3.9 22.4 1.0
SG A:CYS92 4.0 35.2 1.0
CB A:LYS151 4.0 24.7 1.0
CB A:SER150 4.0 16.4 1.0
O24 A:KDJ501 4.0 94.6 1.0
CG A:LYS151 4.0 30.8 1.0
O34 A:KDJ501 4.1 87.7 1.0
CG A:ARG156 4.3 22.6 1.0
CD A:LYS151 4.4 43.1 1.0
OG A:SER150 4.4 17.2 1.0
CA A:LYS151 4.6 17.5 1.0
PA4 A:KDJ501 4.6 83.2 1.0
C5 A:KDJ501 4.6 42.8 1.0
O14 A:KDJ501 4.8 70.3 1.0
CE A:LYS151 4.8 60.8 1.0
C A:SER150 4.8 15.6 1.0
CB A:ARG156 4.9 19.4 1.0
CA A:SER150 4.9 15.3 1.0
O A:HOH607 5.0 59.8 1.0

Fluorine binding site 3 out of 4 in 7mog

Go back to Fluorine Binding Sites List in 7mog
Fluorine binding site 3 out of 4 in the Crystal Structure of Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7


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 Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:43.5
occ:1.00
 F55 B:KDJ501 0.0 43.5 1.0
C45 B:KDJ501 1.4 38.7 1.0
C25 B:KDJ501 2.4 44.8 1.0
N15 B:KDJ501 2.5 48.9 1.0
F65 B:KDJ501 2.5 46.0 1.0
O B:HOH612 2.6 73.8 1.0
PB5 B:KDJ501 2.7 26.1 1.0
O95 B:KDJ501 2.9 39.6 1.0
O85 B:KDJ501 3.2 27.5 1.0
O35 B:KDJ501 3.5 46.5 1.0
O24 B:KDJ501 3.6 105.5 1.0
CB B:HIS155 3.7 22.8 1.0
O75 B:KDJ501 3.8 28.2 1.0
NE B:ARG156 3.8 46.4 1.0
CD2 B:HIS155 3.9 32.2 1.0
CD B:ARG156 3.9 35.7 1.0
CZ B:ARG156 4.0 57.8 1.0
C5 B:KDJ501 4.0 56.9 1.0
CG B:ARG156 4.1 28.9 1.0
CG B:HIS155 4.2 24.5 1.0
NH2 B:ARG156 4.2 62.0 1.0
O B:HOH720 4.3 63.3 1.0
N B:ARG156 4.5 18.5 1.0
NH1 B:ARG188 4.5 79.7 1.0
NH1 B:ARG156 4.6 71.8 1.0
C4 B:KDJ501 4.6 68.1 1.0
O14 B:KDJ501 4.7 81.0 1.0
PA4 B:KDJ501 4.7 94.9 1.0
CA B:HIS155 4.7 18.3 1.0
C6 B:KDJ501 4.8 52.0 1.0
O16 B:KDJ501 4.8 50.4 1.0
N B:HIS155 4.8 18.2 1.0
CB B:ARG156 4.9 22.1 1.0
O46 B:KDJ501 5.0 37.4 1.0

Fluorine binding site 4 out of 4 in 7mog

Go back to Fluorine Binding Sites List in 7mog
Fluorine binding site 4 out of 4 in the Crystal Structure of Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7


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 Arabidopsis Thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(Atpfa-DSP1 ) CYS150SER in Complex with 5-PCF2 Am-INSP5, An Analogue of 5-INSP7 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:46.0
occ:1.00
 F65 B:KDJ501 0.0 46.0 1.0
C45 B:KDJ501 1.6 38.7 1.0
C25 B:KDJ501 2.5 44.8 1.0
F55 B:KDJ501 2.5 43.5 1.0
NH2 B:ARG156 2.6 62.0 1.0
PB5 B:KDJ501 2.9 26.1 1.0
O75 B:KDJ501 2.9 28.2 1.0
O35 B:KDJ501 3.0 46.5 1.0
CZ B:ARG156 3.2 57.8 1.0
O95 B:KDJ501 3.3 39.6 1.0
CD B:ARG156 3.4 35.7 1.0
N15 B:KDJ501 3.5 48.9 1.0
NE B:ARG156 3.5 46.4 1.0
SG B:CYS92 3.8 41.5 1.0
N B:LYS151 3.9 18.6 1.0
CB B:LYS151 4.0 27.5 1.0
O85 B:KDJ501 4.1 27.5 1.0
O24 B:KDJ501 4.1 105.5 1.0
CB B:SER150 4.1 20.3 1.0
CG B:LYS151 4.1 38.8 1.0
NH1 B:ARG156 4.2 71.8 1.0
O B:HOH630 4.3 60.1 1.0
O34 B:KDJ501 4.3 103.4 1.0
CG B:ARG156 4.4 28.9 1.0
CE B:LYS151 4.4 69.8 1.0
CA B:LYS151 4.6 21.9 1.0
OG B:SER150 4.6 21.2 1.0
CD B:LYS151 4.6 50.2 1.0
O B:HOH612 4.7 73.8 1.0
PA4 B:KDJ501 4.7 94.9 1.0
C5 B:KDJ501 4.7 56.9 1.0
O14 B:KDJ501 4.8 81.0 1.0
C B:SER150 4.9 19.9 1.0
CA B:SER150 4.9 19.0 1.0
CB B:ARG156 4.9 22.1 1.0

Reference:

H.Wang, L.Perera, N.Jork, G.Zong, A.M.Riley, B.V.L.Potter, H.J.Jessen, S.B.Shears. A Structural Expose of Noncanonical Molecular Reactivity Within the Protein Tyrosine Phosphatase Wpd Loop. Nat Commun V. 13 2231 2022.
ISSN: ESSN 2041-1723
PubMed: 35468885
DOI: 10.1038/S41467-022-29673-Y
Page generated: Fri Aug 2 09:40:51 2024

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