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Fluorine in PDB 1kh5: E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride

Enzymatic activity of E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride

All present enzymatic activity of E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride:
3.1.3.1;

Protein crystallography data

The structure of E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride, PDB code: 1kh5 was solved by M.H.Le Du, C.Lamoure, B.H.Muller, O.V.Bulgakov, E.Lajeunesse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 2.00
Space group P 63 2 2
Cell size a, b, c (Å), α, β, γ (°) 163.620, 163.620, 138.880, 90.00, 90.00, 120.00
R / Rfree (%) 19.4 / 22.8

Other elements in 1kh5:

The structure of E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Aluminium (Al) 2 atoms
Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride (pdb code 1kh5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride, PDB code: 1kh5:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1kh5

Go back to Fluorine Binding Sites List in 1kh5
Fluorine binding site 1 out of 6 in the E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F453

b:33.1
occ:1.00
 F1 A:AF3453 0.0 33.1 1.0
AL A:AF3453 1.7 41.5 1.0
ZN A:ZN450 1.9 21.0 1.0
OG A:SER102 2.2 30.4 1.0
O A:HOH1001 2.5 48.7 1.0
ZN A:ZN451 2.6 25.3 1.0
OD1 A:ASP327 2.8 22.4 1.0
NE2 A:HIS412 2.9 18.6 1.0
F2 A:AF3453 2.9 37.8 1.0
F3 A:AF3453 2.9 38.1 1.0
OD2 A:ASP327 3.0 18.0 1.0
CE1 A:HIS412 3.0 16.1 1.0
CG A:ASP327 3.1 18.7 1.0
NE2 A:HIS370 3.2 12.9 1.0
OD1 A:ASP51 3.6 23.5 1.0
CB A:SER102 3.7 18.8 1.0
O A:HOH1003 3.7 15.7 1.0
CE1 A:HIS370 3.8 9.7 1.0
NE2 A:HIS331 3.9 15.0 1.0
CD2 A:HIS412 4.2 17.6 1.0
ND1 A:HIS412 4.2 17.1 1.0
CB A:ASP327 4.2 15.1 1.0
N A:SER102 4.3 16.5 1.0
CD2 A:HIS370 4.4 12.4 1.0
CG A:ASP51 4.4 21.9 1.0
CA A:SER102 4.5 17.5 1.0
OD2 A:ASP51 4.6 24.2 1.0
O A:HOH1002 4.6 20.8 1.0
OD1 A:ASP369 4.6 16.4 1.0
O A:HOH1073 4.7 24.9 1.0
CD2 A:HIS331 4.7 15.7 1.0
CG A:HIS412 4.9 16.1 1.0

Fluorine binding site 2 out of 6 in 1kh5

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Fluorine binding site 2 out of 6 in the E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F453

b:37.8
occ:1.00
 F2 A:AF3453 0.0 37.8 1.0
AL A:AF3453 1.7 41.5 1.0
O A:HOH1003 2.5 15.7 1.0
O A:HOH1001 2.5 48.7 1.0
OG A:SER102 2.6 30.4 1.0
O A:HOH1002 2.9 20.8 1.0
F1 A:AF3453 2.9 33.1 1.0
NH2 A:ARG166 2.9 32.3 1.0
F3 A:AF3453 3.0 38.1 1.0
CB A:SER102 3.4 18.8 1.0
CZ A:ARG166 3.9 33.3 1.0
NH1 A:ARG166 3.9 27.9 1.0
ZN A:ZN450 4.0 21.0 1.0
OD2 A:ASP327 4.1 18.0 1.0
OD2 A:ASP153 4.3 28.9 1.0
OD1 A:ASP153 4.4 24.8 1.0
ZN A:ZN451 4.5 25.3 1.0
NZ A:LYS328 4.6 20.5 1.0
O A:HOH1004 4.6 20.9 1.0
CA A:SER102 4.7 17.5 1.0
CG A:ASP153 4.8 24.3 1.0
O A:HOH1073 4.8 24.9 1.0
MG A:MG452 4.8 12.5 1.0
N A:SER102 4.8 16.5 1.0
CG A:ASP327 4.9 18.7 1.0
OD2 A:ASP51 4.9 24.2 1.0

Fluorine binding site 3 out of 6 in 1kh5

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Fluorine binding site 3 out of 6 in the E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F453

b:38.1
occ:1.00
 F3 A:AF3453 0.0 38.1 1.0
AL A:AF3453 1.6 41.5 1.0
O A:HOH1073 2.4 24.9 1.0
OG A:SER102 2.7 30.4 1.0
NH1 A:ARG166 2.8 27.9 1.0
O A:HOH1001 2.8 48.7 1.0
F1 A:AF3453 2.9 33.1 1.0
F2 A:AF3453 3.0 37.8 1.0
N A:SER102 3.0 16.5 1.0
CE1 A:HIS412 3.4 16.1 1.0
CB A:SER102 3.5 18.8 1.0
CB A:ASP101 3.7 16.3 1.0
CZ A:ARG166 3.7 33.3 1.0
ZN A:ZN450 3.7 21.0 1.0
NH2 A:ARG166 3.8 32.3 1.0
CA A:SER102 3.9 17.5 1.0
CA A:ASP101 3.9 14.0 1.0
C A:ASP101 3.9 12.8 1.0
NE2 A:HIS412 4.1 18.6 1.0
O A:HOH1099 4.2 33.3 1.0
OD1 A:ASP101 4.4 19.9 1.0
CG A:ASP101 4.4 17.2 1.0
ND1 A:HIS412 4.5 17.1 1.0
ZN A:ZN451 4.6 25.3 1.0
NE A:ARG166 4.9 32.8 1.0
C A:SER102 5.0 17.7 1.0

Fluorine binding site 4 out of 6 in 1kh5

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Fluorine binding site 4 out of 6 in the E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F953

b:26.2
occ:1.00
 F1 B:AF3953 0.0 26.2 1.0
ZN B:ZN950 1.5 16.6 1.0
AL B:AF3953 1.7 33.7 1.0
OG B:SER602 2.4 28.4 1.0
NE2 B:HIS912 2.5 16.2 1.0
OD1 B:ASP827 2.7 23.3 1.0
F2 B:AF3953 2.8 32.0 1.0
CE1 B:HIS912 2.8 17.7 1.0
ZN B:ZN951 2.8 25.5 1.0
F3 B:AF3953 2.9 34.5 1.0
OD2 B:ASP827 3.0 23.0 1.0
CG B:ASP827 3.1 19.9 1.0
NE2 B:HIS870 3.3 15.1 1.0
NE2 B:HIS831 3.5 12.1 1.0
OD1 B:ASP551 3.8 21.2 1.0
CE1 B:HIS870 3.8 11.8 1.0
CB B:SER602 3.8 15.3 1.0
CD2 B:HIS912 3.8 19.5 1.0
O B:HOH1076 3.9 12.8 1.0
ND1 B:HIS912 4.1 18.1 1.0
CB B:ASP827 4.3 19.4 1.0
N B:SER602 4.3 17.5 1.0
CE1 B:HIS831 4.4 14.2 1.0
CD2 B:HIS831 4.5 12.9 1.0
CD2 B:HIS870 4.5 15.6 1.0
O B:HOH1200 4.6 50.0 1.0
CA B:SER602 4.6 16.6 1.0
CG B:HIS912 4.6 14.6 1.0
CG B:ASP551 4.7 18.6 1.0
O B:HOH1008 4.8 16.5 0.6
OD2 B:ASP551 4.8 16.7 1.0
OD1 B:ASP869 4.9 17.8 1.0

Fluorine binding site 5 out of 6 in 1kh5

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Fluorine binding site 5 out of 6 in the E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F953

b:32.0
occ:1.00
 F2 B:AF3953 0.0 32.0 1.0
AL B:AF3953 1.7 33.7 1.0
OG B:SER602 2.1 28.4 1.0
O B:HOH1076 2.7 12.8 1.0
O B:HOH1008 2.7 16.5 0.6
F1 B:AF3953 2.8 26.2 1.0
F3 B:AF3953 3.0 34.5 1.0
CB B:SER602 3.0 15.3 1.0
NH2 B:ARG666 3.2 41.1 1.0
ZN B:ZN950 3.8 16.6 1.0
OD2 B:ASP827 3.9 23.0 1.0
ZN B:ZN951 4.0 25.5 1.0
NH1 B:ARG666 4.0 33.8 1.0
CZ B:ARG666 4.1 39.7 1.0
CA B:SER602 4.4 16.6 1.0
O B:HOH1009 4.5 13.3 0.9
N B:SER602 4.5 17.5 1.0
MG B:MG952 4.6 6.1 1.0
OD1 B:ASP653 4.6 23.9 1.0
OD2 B:ASP551 4.6 16.7 1.0
CG B:ASP827 4.7 19.9 1.0
OD2 B:ASP653 4.7 24.8 1.0
OD1 B:ASP551 4.7 21.2 1.0
O B:HOH1200 4.9 50.0 1.0
NZ B:LYS828 5.0 19.7 1.0
OD1 B:ASP827 5.0 23.3 1.0

Fluorine binding site 6 out of 6 in 1kh5

Go back to Fluorine Binding Sites List in 1kh5
Fluorine binding site 6 out of 6 in the E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of E. Coli Alkaline Phosphatase Mutant (D330N) Mimic of the Transition States with Aluminium Fluoride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F953

b:34.5
occ:1.00
 F3 B:AF3953 0.0 34.5 1.0
AL B:AF3953 1.8 33.7 1.0
O B:HOH1200 2.5 50.0 1.0
OG B:SER602 2.5 28.4 1.0
F1 B:AF3953 2.9 26.2 1.0
F2 B:AF3953 3.0 32.0 1.0
NH1 B:ARG666 3.0 33.8 1.0
N B:SER602 3.0 17.5 1.0
CE1 B:HIS912 3.3 17.7 1.0
CB B:SER602 3.5 15.3 1.0
ZN B:ZN950 3.6 16.6 1.0
CB B:ASP601 3.6 18.0 1.0
NE2 B:HIS912 3.8 16.2 1.0
CA B:ASP601 3.9 16.2 1.0
CA B:SER602 3.9 16.6 1.0
C B:ASP601 3.9 13.8 1.0
CZ B:ARG666 3.9 39.7 1.0
NH2 B:ARG666 4.0 41.1 1.0
CG B:ASP601 4.3 16.0 1.0
OD2 B:ASP601 4.3 19.6 1.0
ND1 B:HIS912 4.4 18.1 1.0
ZN B:ZN951 4.7 25.5 1.0

Reference:

M.H.Le Du, C.Lamoure, B.H.Muller, O.V.Bulgakov, E.Lajeunesse, A.Menez, J.C.Boulain. Artificial Evolution of An Enzyme Active Site: Structural Studies of Three Highly Active Mutants of Escherichia Coli Alkaline Phosphatase. J.Mol.Biol. V. 316 941 2002.
ISSN: ISSN 0022-2836
PubMed: 11884134
DOI: 10.1006/JMBI.2001.5384
Page generated: Wed Jul 31 11:42:53 2024

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