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Fluorine in PDB 2heg: Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase

Enzymatic activity of Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase

All present enzymatic activity of Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase:
3.1.3.2;

Protein crystallography data

The structure of Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase, PDB code: 2heg was solved by R.Leone, V.Calderone, E.Cappelletti, M.Benvenuti, S.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 51.23 / 1.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 92.428, 66.631, 90.103, 90.00, 119.85, 90.00
R / Rfree (%) 16.4 / 18.9

Other elements in 2heg:

The structure of Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (pdb code 2heg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase, PDB code: 2heg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2heg

Go back to Fluorine Binding Sites List in 2heg
Fluorine binding site 1 out of 6 in the Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F44

b:5.9
occ:1.00
 F1 A:BFD44 0.0 5.9 1.0
BE A:BFD44 1.7 8.2 1.0
MG A:MG300 1.9 5.4 1.0
F2 A:BFD44 2.7 6.1 1.0
OD1 A:BFD44 2.7 4.9 1.0
F3 A:BFD44 2.7 6.2 1.0
OD2 A:BFD44 2.8 4.6 1.0
O A:HOH302 2.8 6.7 1.0
O A:HOH322 2.8 7.2 1.0
O A:ASP46 2.9 4.9 1.0
CG A:BFD44 3.1 5.3 1.0
CB A:ASP46 3.2 5.8 1.0
N A:ASP46 3.3 5.3 1.0
O A:HOH577 3.3 21.1 1.0
O A:HOH350 3.4 12.5 1.0
CA A:ASP46 3.4 5.1 1.0
C A:ASP46 3.5 5.0 1.0
OD1 A:ASP167 4.0 5.4 1.0
OD2 A:ASP46 4.0 7.6 1.0
CG A:ASP46 4.1 6.0 1.0
O A:HOH344 4.1 11.4 1.0
O A:HOH741 4.3 40.9 1.0
C A:ILE45 4.3 5.3 1.0
N A:ILE45 4.4 4.8 1.0
O A:HOH312 4.5 7.4 1.0
CB A:BFD44 4.6 5.3 1.0
NZ A:LYS152 4.6 7.3 1.0
OG1 A:THR112 4.9 6.2 1.0
N A:ASP47 4.9 4.8 1.0
CG A:ASP167 4.9 6.3 1.0
CA A:ILE45 4.9 5.1 1.0

Fluorine binding site 2 out of 6 in 2heg

Go back to Fluorine Binding Sites List in 2heg
Fluorine binding site 2 out of 6 in the Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F44

b:6.1
occ:1.00
 F2 A:BFD44 0.0 6.1 1.0
BE A:BFD44 1.7 8.2 1.0
OD1 A:BFD44 2.6 4.9 1.0
OG1 A:THR112 2.7 6.2 1.0
F3 A:BFD44 2.7 6.2 1.0
F1 A:BFD44 2.7 5.9 1.0
N A:ASP46 2.8 5.3 1.0
N A:ILE45 2.9 4.8 1.0
CB A:THR112 3.3 5.8 1.0
CA A:ILE45 3.3 5.1 1.0
CB A:ILE45 3.3 4.9 1.0
OD2 A:ASP46 3.3 7.6 1.0
CG A:BFD44 3.4 5.3 1.0
O A:HOH350 3.4 12.5 1.0
C A:ILE45 3.5 5.3 1.0
CA A:THR112 3.6 6.3 1.0
CG A:ASP46 3.7 6.0 1.0
CB A:ASP46 3.7 5.8 1.0
OD2 A:BFD44 3.8 4.6 1.0
CA A:ASP46 3.8 5.1 1.0
C A:BFD44 4.0 5.3 1.0
N A:GLY113 4.1 6.4 1.0
CG1 A:ILE45 4.2 5.9 1.0
MG A:MG300 4.2 5.4 1.0
CA A:BFD44 4.4 5.2 1.0
CG2 A:ILE45 4.4 5.2 1.0
NZ A:LYS152 4.4 7.3 1.0
C A:THR112 4.4 6.5 1.0
CB A:BFD44 4.5 5.3 1.0
OD1 A:ASP46 4.5 6.4 1.0
O A:VAL111 4.6 6.6 1.0
O A:ASP46 4.6 4.9 1.0
C A:ASP46 4.7 5.0 1.0
N A:THR112 4.7 6.1 1.0
O A:ILE45 4.7 5.7 1.0
CG2 A:THR112 4.7 7.2 1.0
CD1 A:ILE45 4.9 5.7 1.0
O A:HOH302 5.0 6.7 1.0

Fluorine binding site 3 out of 6 in 2heg

Go back to Fluorine Binding Sites List in 2heg
Fluorine binding site 3 out of 6 in the Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F44

b:6.2
occ:1.00
 F3 A:BFD44 0.0 6.2 1.0
BE A:BFD44 1.7 8.2 1.0
OD1 A:BFD44 2.6 4.9 1.0
N A:GLY113 2.6 6.4 1.0
F2 A:BFD44 2.7 6.1 1.0
F1 A:BFD44 2.7 5.9 1.0
NZ A:LYS152 2.8 7.3 1.0
O A:HOH350 3.0 12.5 1.0
O A:HOH344 3.1 11.4 1.0
CA A:GLY113 3.5 6.8 1.0
OG1 A:THR112 3.5 6.2 1.0
C A:THR112 3.6 6.5 1.0
CA A:THR112 3.6 6.3 1.0
CE A:LYS152 3.6 7.5 1.0
CG A:BFD44 3.8 5.3 1.0
O A:HOH302 3.8 6.7 1.0
O A:HOH741 3.8 40.9 1.0
O A:HOH470 3.9 24.0 1.0
CB A:THR112 4.1 5.8 1.0
MG A:MG300 4.2 5.4 1.0
O A:HOH577 4.3 21.1 1.0
OD2 A:BFD44 4.4 4.6 1.0
C A:GLY113 4.4 7.1 1.0
N A:ARG114 4.5 7.1 1.0
O A:VAL111 4.5 6.6 1.0
OD2 A:ASP46 4.7 7.6 1.0
O A:THR112 4.7 6.9 1.0
N A:THR112 4.8 6.1 1.0
OD1 A:ASP171 4.9 7.7 1.0
CB A:BFD44 4.9 5.3 1.0
N A:ILE45 5.0 4.8 1.0

Fluorine binding site 4 out of 6 in 2heg

Go back to Fluorine Binding Sites List in 2heg
Fluorine binding site 4 out of 6 in the Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F44

b:9.0
occ:1.00
 F1 B:BFD44 0.0 9.0 1.0
BE B:BFD44 1.7 9.2 1.0
OD1 B:BFD44 2.6 4.6 1.0
F2 B:BFD44 2.8 7.4 1.0
N B:GLY113 2.8 8.5 1.0
NZ B:LYS152 2.8 10.8 1.0
F3 B:BFD44 2.8 7.3 1.0
O B:HOH390 3.1 19.2 1.0
O B:HOH345 3.5 11.9 1.0
OG1 B:THR112 3.6 8.2 1.0
CA B:GLY113 3.6 8.8 1.0
CE B:LYS152 3.6 10.8 1.0
C B:THR112 3.7 8.6 1.0
CA B:THR112 3.7 8.5 1.0
CG B:BFD44 3.8 7.2 1.0
O B:HOH306 3.8 7.3 1.0
O B:HOH383 3.9 15.3 1.0
O B:HOH525 4.1 32.3 1.0
CB B:THR112 4.2 7.6 1.0
MG B:MG300 4.2 6.6 1.0
OD2 B:BFD44 4.4 6.4 1.0
O B:HOH498 4.4 26.0 1.0
C B:GLY113 4.5 9.0 1.0
N B:ARG114 4.5 8.8 1.0
O B:VAL111 4.6 9.0 1.0
O B:THR112 4.8 8.8 1.0
OD1 B:ASP171 4.9 8.5 1.0
N B:THR112 4.9 8.4 1.0
OD2 B:ASP46 4.9 9.4 1.0
CB B:BFD44 4.9 6.7 1.0

Fluorine binding site 5 out of 6 in 2heg

Go back to Fluorine Binding Sites List in 2heg
Fluorine binding site 5 out of 6 in the Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F44

b:7.4
occ:1.00
 F2 B:BFD44 0.0 7.4 1.0
BE B:BFD44 1.7 9.2 1.0
MG B:MG300 1.8 6.6 1.0
OD1 B:BFD44 2.7 4.6 1.0
OD2 B:BFD44 2.7 6.4 1.0
F3 B:BFD44 2.7 7.3 1.0
F1 B:BFD44 2.8 9.0 1.0
O B:HOH306 2.8 7.3 1.0
O B:HOH340 2.8 8.6 1.0
O B:ASP46 3.0 6.4 1.0
CG B:BFD44 3.1 7.2 1.0
O B:HOH498 3.3 26.0 1.0
CB B:ASP46 3.3 7.0 1.0
N B:ASP46 3.3 6.3 1.0
O B:HOH390 3.4 19.2 1.0
CA B:ASP46 3.5 6.5 1.0
C B:ASP46 3.6 6.5 1.0
OD1 B:ASP167 3.9 6.4 1.0
O B:HOH345 4.2 11.9 1.0
OD2 B:ASP46 4.2 9.4 1.0
CG B:ASP46 4.2 7.5 1.0
C B:ILE45 4.4 6.5 1.0
N B:ILE45 4.5 6.7 1.0
CB B:BFD44 4.6 6.7 1.0
O B:HOH369 4.6 9.6 1.0
NZ B:LYS152 4.6 10.8 1.0
OG1 B:THR112 4.9 8.2 1.0
CG B:ASP167 4.9 6.8 1.0
N B:ASP47 4.9 5.9 1.0
CA B:ILE45 4.9 6.7 1.0

Fluorine binding site 6 out of 6 in 2heg

Go back to Fluorine Binding Sites List in 2heg
Fluorine binding site 6 out of 6 in the Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Phospho-Aspartyl Intermediate Analogue of Apha Class B Acid Phosphatase/Phosphotransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F44

b:7.3
occ:1.00
 F3 B:BFD44 0.0 7.3 1.0
BE B:BFD44 1.7 9.2 1.0
OG1 B:THR112 2.6 8.2 1.0
OD1 B:BFD44 2.6 4.6 1.0
F2 B:BFD44 2.7 7.4 1.0
F1 B:BFD44 2.8 9.0 1.0
N B:ASP46 2.8 6.3 1.0
N B:ILE45 2.9 6.7 1.0
CB B:THR112 3.2 7.6 1.0
CB B:ILE45 3.3 6.5 1.0
CA B:ILE45 3.3 6.7 1.0
CG B:BFD44 3.4 7.2 1.0
OD2 B:ASP46 3.4 9.4 1.0
O B:HOH390 3.5 19.2 1.0
C B:ILE45 3.5 6.5 1.0
CA B:THR112 3.6 8.5 1.0
CG B:ASP46 3.7 7.5 1.0
CB B:ASP46 3.8 7.0 1.0
OD2 B:BFD44 3.8 6.4 1.0
CA B:ASP46 3.8 6.5 1.0
C B:BFD44 4.1 6.9 1.0
CG1 B:ILE45 4.1 7.4 1.0
N B:GLY113 4.2 8.5 1.0
MG B:MG300 4.3 6.6 1.0
CG2 B:ILE45 4.4 7.0 1.0
CA B:BFD44 4.5 6.4 1.0
C B:THR112 4.5 8.6 1.0
CB B:BFD44 4.5 6.7 1.0
O B:VAL111 4.5 9.0 1.0
OD1 B:ASP46 4.6 6.8 1.0
O B:ASP46 4.6 6.4 1.0
CG2 B:THR112 4.7 8.5 1.0
N B:THR112 4.7 8.4 1.0
O B:ILE45 4.7 6.9 1.0
C B:ASP46 4.8 6.5 1.0
CD1 B:ILE45 4.9 7.5 1.0
NZ B:LYS152 4.9 10.8 1.0

Reference:

R.Leone, V.Calderone, E.Cappelletti, M.Benvenuti, S.Mangani. N/A N/A.
Page generated: Wed Jul 31 14:42:27 2024

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