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Fluorine in PDB 7n3j: E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr

Enzymatic activity of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr

All present enzymatic activity of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr:
5.2.1.8;

Protein crystallography data

The structure of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr, PDB code: 7n3j was solved by R.L.Frkic, G.Otting, C.J.Jackson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.42 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 34.138, 39.216, 103.715, 90, 95.35, 90
R / Rfree (%) 24.8 / 28.8

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr (pdb code 7n3j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr, PDB code: 7n3j:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 7n3j

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Fluorine binding site 1 out of 12 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F27

b:52.4
occ:1.00
 F1 A:05O27 0.0 52.4 1.0
CT A:05O27 1.4 51.6 1.0
F3 A:05O27 2.2 57.0 1.0
F2 A:05O27 2.2 52.0 1.0
OH A:05O27 2.4 51.7 1.0
CE2 A:05O27 2.7 45.9 1.0
CZ A:05O27 2.9 48.1 1.0
CB A:VAL2 3.1 57.9 1.0
CG2 A:VAL2 3.2 56.9 1.0
CG2 A:ILE13 3.5 41.3 1.0
CG1 A:VAL2 3.7 54.7 1.0
CG2 A:THR15 3.8 40.8 1.0
CB A:ILE13 3.8 43.0 1.0
CD2 A:05O27 4.0 45.8 1.0
CE1 A:05O27 4.3 47.3 1.0
CA A:VAL2 4.4 60.9 1.0
O A:ILE13 4.5 43.8 1.0
N A:VAL2 4.6 66.4 1.0
C A:ILE13 4.7 38.9 1.0
CB A:ALA124 4.7 29.0 1.0
CZ A:PHE4 4.7 56.1 1.0
CD1 A:ILE13 4.8 43.1 1.0
CA A:ILE13 4.9 40.6 1.0
CE1 A:PHE4 4.9 55.9 1.0
CG1 A:ILE13 4.9 38.4 1.0
O A:VAL2 4.9 54.7 1.0
C A:VAL2 4.9 54.1 1.0

Fluorine binding site 2 out of 12 in 7n3j

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Fluorine binding site 2 out of 12 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F27

b:52.0
occ:1.00
 F2 A:05O27 0.0 52.0 1.0
CT A:05O27 1.4 51.6 1.0
F3 A:05O27 2.2 57.0 1.0
F1 A:05O27 2.2 52.4 1.0
OH A:05O27 2.2 51.7 1.0
CZ A:05O27 2.7 48.1 1.0
CE2 A:05O27 2.9 45.9 1.0
CD2 A:LEU83 3.1 34.2 1.0
CG2 A:ILE13 3.3 41.3 1.0
CE1 A:05O27 3.9 47.3 1.0
CB A:ALA124 3.9 29.0 1.0
CD1 A:ILE13 3.9 43.1 1.0
CB A:ILE13 4.0 43.0 1.0
CZ A:PHE4 4.0 56.1 1.0
CD2 A:05O27 4.1 45.8 1.0
CE2 A:PHE123 4.2 29.4 1.0
CG A:LEU83 4.5 30.0 1.0
CG1 A:ILE13 4.5 38.4 1.0
CZ A:PHE123 4.7 31.2 1.0
CE2 A:PHE4 4.7 54.5 1.0
CE1 A:PHE4 4.8 55.9 1.0
CD1 A:05O27 4.8 45.8 1.0
CB A:LEU83 4.9 24.7 1.0
CG A:05O27 4.9 43.8 1.0
CD1 A:LEU83 5.0 22.4 1.0
CD2 A:PHE123 5.0 28.9 1.0

Fluorine binding site 3 out of 12 in 7n3j

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Fluorine binding site 3 out of 12 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F27

b:57.0
occ:1.00
 F3 A:05O27 0.0 57.0 1.0
CT A:05O27 1.3 51.6 1.0
F1 A:05O27 2.2 52.4 1.0
F2 A:05O27 2.2 52.0 1.0
OH A:05O27 2.3 51.7 1.0
CZ A:PHE4 2.8 56.1 1.0
CD1 A:ILE13 3.2 43.1 1.0
CE1 A:PHE4 3.2 55.9 1.0
CB A:ILE13 3.3 43.0 1.0
CG2 A:ILE13 3.5 41.3 1.0
CZ A:05O27 3.5 48.1 1.0
CE2 A:PHE4 3.6 54.5 1.0
CB A:VAL2 3.6 57.9 1.0
CG1 A:VAL2 3.7 54.7 1.0
CG1 A:ILE13 3.7 38.4 1.0
CE2 A:05O27 4.1 45.9 1.0
CD1 A:PHE4 4.2 52.9 1.0
CD2 A:LEU83 4.4 34.2 1.0
CD2 A:PHE4 4.4 49.2 1.0
CG2 A:VAL2 4.4 56.9 1.0
O A:VAL2 4.5 54.7 1.0
CA A:ILE13 4.6 40.6 1.0
CE1 A:05O27 4.6 47.3 1.0
C A:VAL2 4.6 54.1 1.0
CG A:PHE4 4.7 49.8 1.0
CA A:VAL2 4.7 60.9 1.0
N A:ILE13 5.0 46.2 1.0

Fluorine binding site 4 out of 12 in 7n3j

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Fluorine binding site 4 out of 12 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F98

b:56.8
occ:1.00
 F1 A:05O98 0.0 56.8 1.0
CT A:05O98 1.4 56.4 1.0
F3 A:05O98 2.2 55.1 1.0
F2 A:05O98 2.2 57.8 1.0
OH A:05O98 2.3 53.5 1.0
CZ A:05O98 2.9 48.3 1.0
CE1 A:05O98 2.9 44.7 1.0
CZ A:PHE4 3.2 56.1 1.0
CE1 A:PHE4 3.3 55.9 1.0
CG A:TYR36 3.3 45.7 1.0
CD2 A:TYR36 3.5 47.0 1.0
CD1 A:TYR36 3.6 46.7 1.0
CB A:TYR36 3.7 47.8 1.0
CE2 A:TYR36 3.9 48.8 1.0
CE1 A:TYR36 4.0 46.7 1.0
CE2 A:PHE4 4.1 54.5 1.0
CD1 A:PHE4 4.1 52.9 1.0
CE2 A:05O98 4.1 43.7 1.0
CZ A:TYR36 4.2 41.9 1.0
CD1 A:05O98 4.2 40.5 1.0
CE1 A:05O27 4.3 47.3 1.0
OH A:05O27 4.5 51.7 1.0
CD2 A:PHE4 4.8 49.2 1.0
CG A:PHE4 4.8 49.8 1.0
CZ A:05O27 4.9 48.1 1.0
CG2 A:VAL160 4.9 58.3 1.0
CA A:GLY53 4.9 42.5 1.0
CD1 A:ILE157 5.0 48.0 1.0

Fluorine binding site 5 out of 12 in 7n3j

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Fluorine binding site 5 out of 12 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F98

b:57.8
occ:1.00
 F2 A:05O98 0.0 57.8 1.0
CT A:05O98 1.4 56.4 1.0
F3 A:05O98 2.2 55.1 1.0
F1 A:05O98 2.2 56.8 1.0
OH A:05O98 2.3 53.5 1.0
CD1 A:ILE157 3.1 48.0 1.0
CE1 A:PHE4 3.3 55.9 1.0
CZ A:PHE4 3.3 56.1 1.0
CD1 A:PHE4 3.4 52.9 1.0
CE2 A:PHE4 3.5 54.5 1.0
CZ A:05O98 3.6 48.3 1.0
CG A:PHE4 3.6 49.8 1.0
CD2 A:PHE4 3.6 49.2 1.0
CG2 A:ILE157 3.8 52.6 1.0
CG1 A:ILE157 3.9 52.7 1.0
CE1 A:05O98 4.2 44.7 1.0
CB A:ILE157 4.3 50.4 1.0
CB A:PHE4 4.5 44.8 1.0
CB A:TYR36 4.5 47.8 1.0
CG2 A:VAL160 4.6 58.3 1.0
CE2 A:05O98 4.6 43.7 1.0
CG A:TYR36 4.7 45.7 1.0
OG1 A:THR39 4.9 49.6 1.0
CD1 A:TYR36 5.0 46.7 1.0

Fluorine binding site 6 out of 12 in 7n3j

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Fluorine binding site 6 out of 12 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F98

b:55.1
occ:1.00
 F3 A:05O98 0.0 55.1 1.0
CT A:05O98 1.4 56.4 1.0
F1 A:05O98 2.2 56.8 1.0
F2 A:05O98 2.2 57.8 1.0
OH A:05O98 2.3 53.5 1.0
CZ A:05O98 2.9 48.3 1.0
CE1 A:05O98 3.0 44.7 1.0
CA A:GLY53 3.3 42.5 1.0
CD1 A:ILE157 3.5 48.0 1.0
N A:GLY53 3.5 39.8 1.0
CD1 A:TYR36 3.5 46.7 1.0
CG A:TYR36 3.8 45.7 1.0
OG1 A:THR39 4.0 49.6 1.0
CB A:TYR36 4.1 47.8 1.0
CE1 A:TYR36 4.1 46.7 1.0
CE2 A:05O98 4.2 43.7 1.0
C A:GLY52 4.3 41.1 1.0
CD1 A:05O98 4.3 40.5 1.0
C A:GLY53 4.6 48.3 1.0
CD2 A:TYR36 4.7 47.0 1.0
CZ A:PHE4 4.8 56.1 1.0
O A:GLY52 4.8 38.9 1.0
CG1 A:ILE157 4.8 52.7 1.0
CZ A:TYR36 4.9 41.9 1.0
O A:TYR36 4.9 54.0 1.0
CA A:TYR36 4.9 53.7 1.0
CA A:GLY52 5.0 37.0 1.0
CE1 A:PHE4 5.0 55.9 1.0

Fluorine binding site 7 out of 12 in 7n3j

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Fluorine binding site 7 out of 12 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F27

b:67.5
occ:1.00
 F1 B:05O27 0.0 67.5 1.0
CT B:05O27 1.3 65.5 1.0
F2 B:05O27 2.2 58.3 1.0
F3 B:05O27 2.2 59.4 1.0
OH B:05O27 2.3 61.8 1.0
CD1 B:ILE13 3.3 62.9 1.0
CD1 B:PHE4 3.3 70.3 1.0
F3 B:05O98 3.5 64.0 1.0
CG1 B:VAL2 3.5 68.8 1.0
CZ B:05O27 3.5 65.5 1.0
CE1 B:PHE4 3.7 66.9 1.0
CB B:VAL2 4.1 68.6 1.0
CE2 B:05O27 4.2 63.6 1.0
CT B:05O98 4.3 66.1 1.0
CG1 B:ILE13 4.3 58.5 1.0
F2 B:05O98 4.4 69.3 1.0
CG B:PHE4 4.4 71.7 1.0
OH B:05O98 4.4 59.3 1.0
CB B:ILE13 4.5 60.2 1.0
CE1 B:05O27 4.6 64.1 1.0
SG B:CYS31 4.6 66.7 1.0
CB B:PHE4 4.8 73.0 1.0
CG2 B:ILE13 4.8 56.9 1.0
CG1 B:VAL160 4.9 67.3 1.0
CZ B:05O98 5.0 54.1 1.0
CZ B:PHE4 5.0 73.6 1.0

Fluorine binding site 8 out of 12 in 7n3j

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Fluorine binding site 8 out of 12 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F27

b:58.3
occ:1.00
 F2 B:05O27 0.0 58.3 1.0
CT B:05O27 1.4 65.5 1.0
F1 B:05O27 2.2 67.5 1.0
F3 B:05O27 2.2 59.4 1.0
OH B:05O27 2.3 61.8 1.0
F3 B:05O98 2.8 64.0 1.0
CE2 B:05O27 3.0 63.6 1.0
CZ B:05O27 3.0 65.5 1.0
OH B:05O98 3.2 59.3 1.0
CE2 B:05O98 3.2 56.4 1.0
CZ B:05O98 3.2 54.1 1.0
CT B:05O98 3.5 66.1 1.0
CD1 B:ILE13 3.5 62.9 1.0
CD2 B:LEU83 3.6 47.9 1.0
CD2 B:05O98 4.0 49.5 1.0
CE1 B:05O98 4.0 57.5 1.0
F2 B:05O98 4.2 69.3 1.0
CD2 B:05O27 4.3 63.0 1.0
CE1 B:05O27 4.3 64.1 1.0
CE1 B:PHE4 4.5 66.9 1.0
F1 B:05O98 4.6 64.7 1.0
CD1 B:PHE4 4.6 70.3 1.0
CD1 B:05O98 4.7 53.3 1.0
CG B:05O98 4.7 47.4 1.0
CG1 B:ILE13 4.9 58.5 1.0

Fluorine binding site 9 out of 12 in 7n3j

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Fluorine binding site 9 out of 12 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F27

b:59.4
occ:1.00
 F3 B:05O27 0.0 59.4 1.0
CT B:05O27 1.4 65.5 1.0
F1 B:05O27 2.2 67.5 1.0
F2 B:05O27 2.2 58.3 1.0
OH B:05O27 2.3 61.8 1.0
CZ B:05O27 2.8 65.5 1.0
CE2 B:05O27 2.9 63.6 1.0
SG B:CYS31 3.2 66.7 1.0
OH B:05O98 3.4 59.3 1.0
CD2 B:TYR36 3.7 64.0 1.0
F3 B:05O98 3.8 64.0 1.0
CE2 B:TYR36 3.8 64.4 1.0
CZ B:05O98 3.9 54.1 1.0
CE1 B:05O27 4.0 64.1 1.0
CT B:05O98 4.0 66.1 1.0
CD2 B:05O27 4.1 63.0 1.0
F2 B:05O98 4.1 69.3 1.0
CG1 B:VAL2 4.2 68.8 1.0
CE1 B:05O98 4.4 57.5 1.0
CG B:TYR36 4.5 65.0 1.0
CG1 B:VAL160 4.5 67.3 1.0
CE2 B:05O98 4.6 56.4 1.0
CZ B:TYR36 4.7 63.3 1.0
CD1 B:PHE4 4.8 70.3 1.0
CD1 B:05O27 4.9 66.5 1.0
CB B:CYS31 4.9 70.4 1.0
CG B:05O27 5.0 65.5 1.0

Fluorine binding site 10 out of 12 in 7n3j

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Fluorine binding site 10 out of 12 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE27CF3- Tyr/PHE98CF3-Tyr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F98

b:64.7
occ:1.00
 F1 B:05O98 0.0 64.7 1.0
CT B:05O98 1.3 66.1 1.0
F2 B:05O98 2.2 69.3 1.0
F3 B:05O98 2.2 64.0 1.0
OH B:05O98 2.3 59.3 1.0
CZ B:05O98 2.8 54.1 1.0
CE2 B:05O98 3.0 56.4 1.0
CZ B:PHE41 3.3 50.0 1.0
CE1 B:PHE41 3.7 48.9 1.0
CE1 B:05O98 4.0 57.5 1.0
CE2 B:PHE41 4.0 53.6 1.0
CD1 B:ILE157 4.1 71.4 1.0
CG1 B:ILE157 4.2 70.6 1.0
CD2 B:05O98 4.2 49.5 1.0
CZ B:PHE4 4.5 73.6 1.0
F2 B:05O27 4.6 58.3 1.0
CD1 B:PHE41 4.6 48.9 1.0
CE1 B:PHE4 4.7 66.9 1.0
CE2 B:PHE4 4.7 73.6 1.0
N B:GLY53 4.8 56.5 1.0
C B:GLY52 4.8 54.8 1.0
CD2 B:PHE41 4.9 53.4 1.0
CD1 B:05O98 5.0 53.3 1.0

Reference:

R.L.Frkic, C.J.Jackson, G.Otting, H.Qianzhu, E.Habel, T.Huber. Through-Space Scalar 19F-19F Couplings Between Fluorinated Non-Canonical Amino Acids For the Detection of Specific Contacts in Proteins To Be Published.
Page generated: Fri Aug 2 09:56:37 2024

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