Fluorine in PDB 7rfd: E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe

Enzymatic activity of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe

All present enzymatic activity of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe:
5.2.1.8;

Protein crystallography data

The structure of E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe, PDB code: 7rfd 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) 35.01 / 1.35
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 34.891, 34.891, 210.047, 90, 90, 120
R / Rfree (%) 12.2 / 14.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe (pdb code 7rfd). 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 Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe, PDB code: 7rfd:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7rfd

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Fluorine binding site 1 out of 6 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe


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 PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F27

b:20.6
occ:1.00
 F19 A:55I27 0.0 20.6 1.0
C13 A:55I27 1.3 17.1 1.0
F20 A:55I27 2.1 21.4 1.0
F21 A:55I27 2.2 15.2 1.0
CZ A:55I27 2.4 14.1 1.0
CE1 A:55I27 3.2 12.7 1.0
CE2 A:55I27 3.2 13.0 1.0
SG A:CYS31 3.5 10.5 1.0
CG1 A:VAL2 3.7 13.9 1.0
CG1 A:VAL160 3.8 15.9 1.0
CG2 A:VAL160 4.2 13.6 1.0
F20 A:55I98 4.2 24.1 1.0
F21 A:55I98 4.3 25.3 1.0
CD1 A:55I27 4.4 10.4 1.0
CD2 A:55I27 4.5 11.1 1.0
CD2 A:TYR36 4.5 9.3 1.0
C13 A:55I98 4.5 21.8 1.0
CZ A:55I98 4.6 17.5 1.0
CD1 A:ILE13 4.6 9.9 1.0
CB A:VAL160 4.6 13.4 1.0
CB A:VAL2 4.7 13.7 1.0
CE2 A:TYR36 4.7 8.4 1.0
CB A:ALA4 4.8 9.7 1.0
CE2 A:55I98 4.8 17.8 1.0
CG A:55I27 4.9 9.6 1.0

Fluorine binding site 2 out of 6 in 7rfd

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Fluorine binding site 2 out of 6 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe


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 PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F27

b:21.4
occ:1.00
 F20 A:55I27 0.0 21.4 1.0
C13 A:55I27 1.4 17.1 1.0
F19 A:55I27 2.1 20.6 1.0
F21 A:55I27 2.2 15.2 1.0
CZ A:55I27 2.4 14.1 1.0
CE2 A:55I27 2.7 13.0 1.0
CD1 A:ILE13 3.3 9.9 1.0
CG1 A:VAL2 3.5 13.9 1.0
CE1 A:55I27 3.6 12.7 1.0
CG2 A:ILE13 3.7 9.7 1.0
CB A:VAL2 3.9 13.7 1.0
CD2 A:LEU83 4.0 11.1 1.0
CB A:ILE13 4.0 9.7 1.0
CD2 A:55I27 4.0 11.1 1.0
CG1 A:ILE13 4.2 9.7 1.0
CG2 A:VAL2 4.5 15.1 1.0
CD1 A:55I27 4.7 10.4 1.0
SG A:CYS31 4.7 10.5 1.0
CG A:55I27 4.9 9.6 1.0

Fluorine binding site 3 out of 6 in 7rfd

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Fluorine binding site 3 out of 6 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe


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 PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F27

b:15.2
occ:1.00
 F21 A:55I27 0.0 15.2 1.0
C13 A:55I27 1.4 17.1 1.0
F19 A:55I27 2.2 20.6 1.0
F20 A:55I27 2.2 21.4 1.0
CZ A:55I27 2.4 14.1 1.0
CE1 A:55I27 2.9 12.7 1.0
CZ A:55I98 3.3 17.5 1.0
CE1 A:55I98 3.3 15.6 1.0
CD2 A:LEU83 3.3 11.1 1.0
F21 A:55I98 3.4 25.3 1.0
CE2 A:55I27 3.6 13.0 1.0
C13 A:55I98 3.7 21.8 1.0
CE2 A:55I98 3.8 17.8 1.0
CD1 A:55I98 3.8 11.7 1.0
CD1 A:ILE13 3.9 9.9 1.0
F20 A:55I98 4.1 24.1 1.0
CD1 A:55I27 4.2 10.4 1.0
CD2 A:55I98 4.3 12.6 1.0
CG A:55I98 4.3 10.4 1.0
CD2 A:55I27 4.7 11.1 1.0
CG A:LEU83 4.8 10.1 1.0
CG A:55I27 5.0 9.6 1.0

Fluorine binding site 4 out of 6 in 7rfd

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Fluorine binding site 4 out of 6 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe


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 PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F98

b:28.1
occ:1.00
 F19 A:55I98 0.0 28.1 1.0
C13 A:55I98 1.4 21.8 1.0
F21 A:55I98 2.1 25.3 1.0
F20 A:55I98 2.1 24.1 1.0
CZ A:55I98 2.4 17.5 1.0
CE1 A:55I98 3.1 15.6 1.0
CZ A:PHE41 3.3 13.9 1.0
CE2 A:55I98 3.3 17.8 1.0
CE1 A:PHE41 3.5 12.3 1.0
CD1 A:ILE157 3.6 15.3 1.0
CG1 A:ILE157 3.7 12.8 1.0
CE2 A:PHE41 3.9 12.8 1.0
N A:GLY53 4.2 14.6 1.0
CD1 A:PHE41 4.3 10.9 1.0
CD1 A:55I98 4.4 11.7 1.0
CA A:GLY52 4.4 13.7 1.0
C A:GLY52 4.4 14.1 1.0
CD2 A:55I98 4.5 12.6 1.0
CD2 A:PHE41 4.6 14.4 1.0
CG A:PHE41 4.8 11.0 1.0
N A:GLY52 4.8 9.9 1.0
CB A:ILE157 4.8 11.2 1.0
CA A:GLY53 4.9 17.9 1.0
CG A:55I98 5.0 10.4 1.0
CG2 A:ILE157 5.0 12.5 1.0

Fluorine binding site 5 out of 6 in 7rfd

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Fluorine binding site 5 out of 6 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe


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 PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F98

b:24.1
occ:1.00
 F20 A:55I98 0.0 24.1 1.0
C13 A:55I98 1.3 21.8 1.0
F19 A:55I98 2.1 28.1 1.0
F21 A:55I98 2.1 25.3 1.0
CZ A:55I98 2.4 17.5 1.0
CE2 A:55I98 2.9 17.8 1.0
CE1 A:55I98 3.6 15.6 1.0
CG A:TYR36 4.0 7.5 1.0
CB A:TYR36 4.0 8.6 1.0
F21 A:55I27 4.1 15.2 1.0
CG1 A:ILE157 4.1 12.8 1.0
CD1 A:TYR36 4.2 8.5 1.0
F19 A:55I27 4.2 20.6 1.0
CG2 A:ILE157 4.2 12.5 1.0
CD2 A:55I98 4.2 12.6 1.0
CG2 A:VAL160 4.4 13.6 1.0
CD2 A:TYR36 4.5 9.3 1.0
CD1 A:ILE157 4.5 15.3 1.0
CB A:ILE157 4.6 11.2 1.0
CB A:ALA4 4.7 9.7 1.0
C13 A:55I27 4.7 17.1 1.0
CE1 A:TYR36 4.7 8.1 1.0
CD1 A:55I98 4.8 11.7 1.0
N A:GLY53 4.8 14.6 1.0
CA A:GLY53 4.9 17.9 1.0
OG1 A:THR39 5.0 14.1 1.0

Fluorine binding site 6 out of 6 in 7rfd

Go back to Fluorine Binding Sites List in 7rfd
Fluorine binding site 6 out of 6 in the E. Coli Peptidyl-Prolyl Cis-Trans Isomerase, Mutant PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe


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 PHE4ALA PHE27CF3- Phe/PHE98CF3-Phe within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F98

b:25.3
occ:1.00
 F21 A:55I98 0.0 25.3 1.0
C13 A:55I98 1.3 21.8 1.0
F19 A:55I98 2.1 28.1 1.0
F20 A:55I98 2.1 24.1 1.0
CZ A:55I98 2.3 17.5 1.0
CE1 A:55I98 2.7 15.6 1.0
F21 A:55I27 3.4 15.2 1.0
CE2 A:55I98 3.6 17.8 1.0
CZ A:PHE41 3.8 13.9 1.0
CB A:ALA4 3.8 9.7 1.0
CD1 A:55I98 4.1 11.7 1.0
F19 A:55I27 4.3 20.6 1.0
CE1 A:PHE41 4.4 12.3 1.0
C13 A:55I27 4.4 17.1 1.0
CG1 A:ILE157 4.5 12.8 1.0
CE2 A:PHE41 4.6 12.8 1.0
CD2 A:55I98 4.7 12.6 1.0
CG A:55I98 5.0 10.4 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 12:04:47 2024

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