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Fluorine in PDB 2hf7: Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex)

Enzymatic activity of Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex)

All present enzymatic activity of Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex):
3.1.3.2;

Protein crystallography data

The structure of Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex), PDB code: 2hf7 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) 51.16 / 1.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 92.430, 66.484, 91.624, 90.00, 121.12, 90.00
R / Rfree (%) 17.1 / 19.6

Other elements in 2hf7:

The structure of Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex) also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Aluminium (Al) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex) (pdb code 2hf7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex), PDB code: 2hf7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2hf7

Go back to Fluorine Binding Sites List in 2hf7
Fluorine binding site 1 out of 6 in the Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:6.2
occ:1.00
 F1 A:AF3800 0.0 6.2 1.0
AL A:AF3800 1.8 10.5 1.0
MG A:MG700 2.0 6.1 1.0
O A:HOH810 2.8 4.0 1.0
O A:HOH806 2.9 4.1 1.0
O A:HOH1101 2.9 8.8 1.0
OD1 A:ASP44 2.9 5.7 1.0
O A:HOH1070 2.9 23.3 1.0
OD2 A:ASP44 3.0 5.2 1.0
O A:ASP46 3.0 4.4 1.0
F3 A:AF3800 3.1 7.5 1.0
F2 A:AF3800 3.2 8.9 1.0
CB A:ASP46 3.3 5.3 1.0
CG A:ASP44 3.3 5.6 1.0
N A:ASP46 3.6 4.9 1.0
CA A:ASP46 3.7 4.5 1.0
C A:ASP46 3.7 4.2 1.0
O A:HOH858 3.8 16.5 1.0
OD1 A:ASP167 4.0 5.1 1.0
OD2 A:ASP46 4.2 6.7 1.0
CG A:ASP46 4.2 5.8 1.0
O A:HOH826 4.3 7.4 1.0
C A:ILE45 4.7 5.5 1.0
CB A:ASP44 4.8 4.6 1.0
N A:ILE45 4.8 5.1 1.0
O A:HOH1017 4.8 24.5 1.0
OG A:SER168 4.9 5.7 1.0
NZ A:LYS152 5.0 6.8 1.0
CG A:ASP167 5.0 4.8 1.0

Fluorine binding site 2 out of 6 in 2hf7

Go back to Fluorine Binding Sites List in 2hf7
Fluorine binding site 2 out of 6 in the Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:8.9
occ:1.00
 F2 A:AF3800 0.0 8.9 1.0
AL A:AF3800 1.8 10.5 1.0
NZ A:LYS152 2.7 6.8 1.0
OD1 A:ASP44 2.7 5.7 1.0
N A:GLY113 2.7 5.8 1.0
O A:HOH1101 2.8 8.8 1.0
O A:HOH858 2.9 16.5 1.0
F1 A:AF3800 3.2 6.2 1.0
F3 A:AF3800 3.2 7.5 1.0
CE A:LYS152 3.3 6.8 1.0
O A:HOH1038 3.4 29.0 1.0
CA A:GLY113 3.5 6.5 1.0
C A:THR112 3.6 5.8 1.0
CA A:THR112 3.7 5.8 1.0
OG1 A:THR112 3.8 6.4 1.0
CG A:ASP44 3.9 5.6 1.0
O A:HOH810 4.0 4.0 1.0
O A:HOH1017 4.1 24.5 1.0
CB A:THR112 4.4 5.5 1.0
O A:VAL111 4.5 5.3 1.0
C A:GLY113 4.5 6.8 1.0
O A:HOH1070 4.5 23.3 1.0
OD2 A:ASP44 4.5 5.2 1.0
MG A:MG700 4.6 6.1 1.0
N A:ARG114 4.6 7.0 1.0
OD1 A:ASP171 4.7 7.0 1.0
CD A:LYS152 4.7 6.3 1.0
O A:THR112 4.8 5.9 1.0
N A:THR112 4.8 5.5 1.0
O A:HOH1041 4.9 24.3 1.0
CB A:ASP44 4.9 4.6 1.0
ND2 A:ASN170 5.0 17.8 1.0

Fluorine binding site 3 out of 6 in 2hf7

Go back to Fluorine Binding Sites List in 2hf7
Fluorine binding site 3 out of 6 in the Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:7.5
occ:1.00
 F3 A:AF3800 0.0 7.5 1.0
AL A:AF3800 1.8 10.5 1.0
OG1 A:THR112 2.6 6.4 1.0
O A:HOH1101 2.7 8.8 1.0
OD1 A:ASP44 2.7 5.7 1.0
N A:ASP46 2.8 4.9 1.0
N A:ILE45 2.9 5.1 1.0
F1 A:AF3800 3.1 6.2 1.0
F2 A:AF3800 3.2 8.9 1.0
OD2 A:ASP46 3.3 6.7 1.0
CB A:ILE45 3.3 5.7 1.0
CB A:THR112 3.3 5.5 1.0
CA A:ILE45 3.3 5.0 1.0
CG A:ASP44 3.5 5.6 1.0
C A:ILE45 3.5 5.5 1.0
CG A:ASP46 3.6 5.8 1.0
CA A:THR112 3.7 5.8 1.0
CB A:ASP46 3.7 5.3 1.0
CA A:ASP46 3.8 4.5 1.0
OD2 A:ASP44 3.9 5.2 1.0
C A:ASP44 4.1 5.3 1.0
CG1 A:ILE45 4.2 5.6 1.0
N A:GLY113 4.3 5.8 1.0
CG2 A:ILE45 4.4 6.1 1.0
OD1 A:ASP46 4.4 6.5 1.0
MG A:MG700 4.5 6.1 1.0
CA A:ASP44 4.5 4.7 1.0
C A:THR112 4.6 5.8 1.0
CB A:ASP44 4.6 4.6 1.0
NZ A:LYS152 4.7 6.8 1.0
O A:ASP46 4.7 4.4 1.0
O A:ILE45 4.8 5.8 1.0
O A:VAL111 4.8 5.3 1.0
CG2 A:THR112 4.8 7.2 1.0
CD1 A:ILE45 4.8 6.3 1.0
C A:ASP46 4.8 4.2 1.0
N A:THR112 4.8 5.5 1.0
CG A:ARG114 4.9 6.7 1.0

Fluorine binding site 4 out of 6 in 2hf7

Go back to Fluorine Binding Sites List in 2hf7
Fluorine binding site 4 out of 6 in the Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:16.6
occ:1.00
 F1 B:AF3801 0.0 16.6 1.0
AL B:AF3801 1.8 19.1 1.0
O B:HOH933 2.7 19.6 1.0
O B:HOH1112 2.8 27.2 1.0
N B:GLY113 2.8 7.7 1.0
OD1 B:ASP44 2.9 5.0 1.0
NZ B:LYS152 3.0 12.4 1.0
F3 B:AF3801 3.1 12.1 1.0
F2 B:AF3801 3.2 10.4 1.0
O B:HOH967 3.3 22.9 1.0
O B:HOH1019 3.4 33.5 1.0
CA B:GLY113 3.5 8.2 1.0
CE B:LYS152 3.6 16.0 1.0
O B:HOH916 3.7 18.1 1.0
C B:THR112 3.8 7.9 1.0
OG1 B:THR112 3.8 9.1 1.0
CA B:THR112 3.9 7.6 1.0
CG B:ASP44 4.1 5.8 1.0
O B:HOH816 4.3 5.7 1.0
C B:GLY113 4.3 8.7 1.0
N B:ARG114 4.5 8.6 1.0
CB B:THR112 4.5 7.8 1.0
O B:VAL111 4.8 7.7 1.0
OD2 B:ASP44 4.8 4.2 1.0
MG B:MG701 4.8 7.0 1.0
OD1 B:ASP171 4.9 8.8 1.0
O B:THR112 5.0 7.7 1.0

Fluorine binding site 5 out of 6 in 2hf7

Go back to Fluorine Binding Sites List in 2hf7
Fluorine binding site 5 out of 6 in the Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:10.4
occ:1.00
 F2 B:AF3801 0.0 10.4 1.0
AL B:AF3801 1.8 19.1 1.0
MG B:MG701 2.0 7.0 1.0
OD1 B:ASP44 2.7 5.0 1.0
O B:HOH816 2.8 5.7 1.0
O B:HOH916 2.9 18.1 1.0
O B:HOH813 2.9 5.8 1.0
OD2 B:ASP44 2.9 4.2 1.0
O B:HOH1112 3.0 27.2 1.0
O B:ASP46 3.1 5.0 1.0
F3 B:AF3801 3.1 12.1 1.0
F1 B:AF3801 3.2 16.6 1.0
CG B:ASP44 3.2 5.8 1.0
CB B:ASP46 3.3 5.2 1.0
N B:ASP46 3.5 5.2 1.0
O B:HOH933 3.7 19.6 1.0
CA B:ASP46 3.7 5.2 1.0
C B:ASP46 3.8 4.8 1.0
OD1 B:ASP167 4.1 4.5 1.0
OD2 B:ASP46 4.1 8.3 1.0
CG B:ASP46 4.2 6.6 1.0
O B:HOH834 4.4 6.8 1.0
O B:HOH967 4.6 22.9 1.0
C B:ILE45 4.6 5.2 1.0
CB B:ASP44 4.7 5.3 1.0
N B:ILE45 4.7 5.1 1.0

Fluorine binding site 6 out of 6 in 2hf7

Go back to Fluorine Binding Sites List in 2hf7
Fluorine binding site 6 out of 6 in the Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Transition State Analogue of Apha Class B Acid Phosphatase/Phosphotransferase (Aluminium Fluoride Complex) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:12.1
occ:1.00
 F3 B:AF3801 0.0 12.1 1.0
AL B:AF3801 1.8 19.1 1.0
O B:HOH1112 2.6 27.2 1.0
OG1 B:THR112 2.7 9.1 1.0
OD1 B:ASP44 2.9 5.0 1.0
N B:ASP46 3.0 5.2 1.0
OD2 B:ASP46 3.0 8.3 1.0
F1 B:AF3801 3.1 16.6 1.0
F2 B:AF3801 3.1 10.4 1.0
N B:ILE45 3.1 5.1 1.0
CB B:ILE45 3.3 5.1 1.0
CB B:THR112 3.4 7.8 1.0
CA B:ILE45 3.5 5.3 1.0
CG B:ASP46 3.6 6.6 1.0
C B:ILE45 3.7 5.2 1.0
CB B:ASP46 3.8 5.2 1.0
CG B:ASP44 3.8 5.8 1.0
CA B:THR112 3.9 7.6 1.0
CA B:ASP46 4.0 5.2 1.0
CG1 B:ILE45 4.1 6.7 1.0
OD2 B:ASP44 4.2 4.2 1.0
N B:GLY113 4.3 7.7 1.0
C B:ASP44 4.3 5.8 1.0
CG2 B:ILE45 4.5 6.2 1.0
OD1 B:ASP46 4.5 6.3 1.0
C B:THR112 4.6 7.9 1.0
NZ B:LYS152 4.6 12.4 1.0
CG B:ARG114 4.7 8.9 1.0
MG B:MG701 4.7 7.0 1.0
CA B:ASP44 4.7 5.5 1.0
CD1 B:ILE45 4.8 6.5 1.0
CB B:ASP44 4.8 5.3 1.0
CG2 B:THR112 4.9 8.7 1.0
O B:VAL111 4.9 7.7 1.0
O B:ASP46 4.9 5.0 1.0
O B:HOH967 4.9 22.9 1.0
O B:ILE45 4.9 5.8 1.0
C B:ASP46 5.0 4.8 1.0
NE B:ARG114 5.0 7.6 1.0

Reference:

R.Leone, V.Calderone, E.Cappelletti, M.Benvenuti, S.Mangani. N/A N/A.
Page generated: Sun Dec 13 11:36:47 2020

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