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Fluorine in PDB 4bau: Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa

Protein crystallography data

The structure of Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa, PDB code: 4bau was solved by J.W.Schmidberger, R.Schnell, G.Schneider, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 17.57 / 1.55
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 83.860, 83.860, 140.570, 90.00, 90.00, 90.00
R / Rfree (%) 13.735 / 17.094

Other elements in 4bau:

The structure of Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa (pdb code 4bau). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa, PDB code: 4bau:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4bau

Go back to Fluorine Binding Sites List in 4bau
Fluorine binding site 1 out of 6 in the Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1311

b:33.6
occ:0.90
F A:FAH1311 0.0 33.6 0.9
CH3 A:FAH1311 1.4 20.3 0.9
C A:FAH1311 2.4 18.3 0.9
O A:FAH1311 2.6 28.6 0.9
O A:HOH2369 3.1 37.5 1.0
CD2 A:HIS274 3.3 10.0 1.0
NE2 A:HIS274 3.4 10.9 1.0
O A:HOH2097 3.5 40.5 1.0
OXT A:FAH1311 3.5 17.2 0.9
CG A:HIS274 3.7 9.6 1.0
CE1 A:HIS274 3.8 10.9 1.0
O A:HOH2194 3.9 29.9 1.0
ND1 A:HIS274 3.9 10.7 1.0
OD2 A:ASP107 4.2 12.0 1.0
O A:HOH2166 4.2 15.5 1.0
CB A:HIS274 4.4 10.7 1.0
O A:HOH2176 4.5 39.4 1.0
CE A:MET182 4.6 14.5 1.0
O A:HOH2160 4.9 15.4 1.0
O A:HOH2095 5.0 34.5 1.0

Fluorine binding site 2 out of 6 in 4bau

Go back to Fluorine Binding Sites List in 4bau
Fluorine binding site 2 out of 6 in the Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1312

b:28.4
occ:0.90
F A:FAH1312 0.0 28.4 0.9
CH3 A:FAH1312 1.4 21.7 0.9
C A:FAH1312 2.4 21.6 0.9
O A:FAH1312 2.6 25.4 0.9
CE1 A:HIS173 3.0 26.7 1.0
O A:HOH2228 3.2 37.2 1.0
OXT A:FAH1312 3.5 26.5 0.9
ND1 A:HIS173 3.5 30.5 1.0
CD1 A:TYR177 3.8 16.3 1.0
CG A:TYR177 4.0 12.6 1.0
NE2 A:HIS173 4.2 35.0 1.0
CB A:TYR177 4.2 13.3 1.0
CE1 A:TYR177 4.4 17.0 1.0
CD2 A:TYR177 4.7 13.6 1.0
CG A:HIS173 4.8 20.6 1.0

Fluorine binding site 3 out of 6 in 4bau

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Fluorine binding site 3 out of 6 in the Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1313

b:25.5
occ:0.90
F A:FAH1313 0.0 25.5 0.9
CH3 A:FAH1313 1.4 18.1 0.9
C A:FAH1313 2.3 18.9 0.9
O A:FAH1313 2.5 18.5 0.9
O A:HOH2371 3.3 25.8 1.0
CD2 A:TYR189 3.3 12.9 1.0
OXT A:FAH1313 3.5 20.6 0.9
CD1 A:LEU194 3.8 15.0 1.0
O A:HOH2372 3.9 38.6 1.0
CD2 A:LEU194 3.9 18.1 1.0
CE2 A:TYR189 4.0 11.3 1.0
CG A:TYR189 4.1 10.9 1.0
CB A:LEU179 4.1 12.3 1.0
CB A:TYR189 4.3 12.9 1.0
CD1 A:LEU179 4.4 14.2 1.0
O A:HOH2246 4.4 18.6 1.0
CG A:ARG180 4.4 16.1 1.0
CG A:LEU194 4.4 13.7 1.0
O A:ASP176 4.5 12.1 1.0
N A:ARG180 4.8 11.4 1.0
CA A:ASP176 5.0 13.3 1.0
CG A:LEU179 5.0 12.0 1.0
O A:HOH2240 5.0 18.8 1.0
OD1 A:ASP176 5.0 14.8 1.0

Fluorine binding site 4 out of 6 in 4bau

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Fluorine binding site 4 out of 6 in the Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1314

b:45.7
occ:0.80
F A:FAH1314 0.0 45.7 0.8
CH3 A:FAH1314 1.4 28.3 0.8
C A:FAH1314 2.4 29.1 0.8
O A:HOH2255 2.5 29.2 1.0
O A:FAH1314 2.8 26.4 0.8
OXT A:FAH1314 3.3 33.3 0.8
CD A:ARG199 3.4 17.9 1.0
CG A:GLU69 3.6 15.3 1.0
NE A:ARG199 3.7 22.4 1.0
CD A:GLU69 3.9 19.2 1.0
CZ A:ARG199 4.1 27.0 1.0
CG A:ARG199 4.1 14.8 1.0
NH1 A:ARG199 4.2 23.2 1.0
OE2 A:GLU69 4.3 24.8 1.0
OE1 A:GLU69 4.4 25.4 1.0
OG A:SER196 4.4 23.4 1.0
CB A:ARG199 4.5 11.8 1.0
O A:HOH2069 4.6 18.6 1.0
O A:SER196 4.8 12.3 1.0
NH2 A:ARG199 4.9 34.0 1.0

Fluorine binding site 5 out of 6 in 4bau

Go back to Fluorine Binding Sites List in 4bau
Fluorine binding site 5 out of 6 in the Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1315

b:33.2
occ:0.80
F A:FAH1315 0.0 33.2 0.8
CH3 A:FAH1315 1.4 21.4 0.8
C A:FAH1315 2.4 28.1 0.8
OXT A:FAH1315 2.6 28.5 0.8
O A:HOH2373 2.8 34.8 1.0
C A:GLY290 3.2 14.0 1.0
O A:GLY290 3.4 16.1 1.0
CA A:GLY290 3.4 17.5 1.0
O A:HOH2336 3.5 37.5 1.0
N A:PHE291 3.5 12.2 1.0
O A:FAH1315 3.6 23.5 0.8
OG A:SER294 3.7 27.4 0.5
O A:HOH2353 3.9 28.3 1.0
CA A:PHE291 4.1 13.0 1.0
OE2 A:GLU266 4.5 21.8 1.0
OG A:SER294 4.5 29.0 0.5
N A:GLY290 4.7 12.6 1.0
O A:HIS287 4.7 14.1 1.0
CB A:SER294 4.8 23.9 0.5
CB A:SER294 4.8 24.1 0.5
CB A:PHE291 5.0 12.1 1.0
O A:HOH2302 5.0 26.1 1.0

Fluorine binding site 6 out of 6 in 4bau

Go back to Fluorine Binding Sites List in 4bau
Fluorine binding site 6 out of 6 in the Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1317

b:30.3
occ:0.90
F A:FAH1317 0.0 30.3 0.9
CH3 A:FAH1317 1.3 20.0 0.9
C A:FAH1317 2.5 28.6 0.9
O A:FAH1317 2.8 30.3 0.9
CD2 A:HIS120 3.0 21.4 1.0
NE2 A:HIS120 3.0 22.9 1.0
OD2 A:ASP119 3.2 26.1 1.0
CB A:ASP119 3.4 16.6 1.0
CB A:ALA86 3.4 12.3 1.0
OXT A:FAH1317 3.5 35.9 0.9
CG A:ASP119 3.8 16.3 1.0
O A:ALA83 3.8 13.2 1.0
CG A:ARG87 4.1 20.6 1.0
N A:ARG87 4.1 13.1 1.0
C A:ALA86 4.3 11.8 1.0
CG A:HIS120 4.3 17.8 1.0
CE1 A:HIS120 4.4 22.6 1.0
CA A:LEU116 4.4 11.5 1.0
CA A:ALA86 4.5 11.1 1.0
O A:ARG115 4.5 11.4 1.0
CD1 A:LEU116 4.5 12.9 1.0
CA A:ALA83 4.7 13.4 1.0
C A:ALA83 4.7 12.7 1.0
CA A:ASP119 4.8 15.4 1.0
CA A:ARG87 4.8 13.9 1.0
O A:ALA86 4.9 10.4 1.0
N A:LEU116 4.9 11.9 1.0
O A:LEU116 4.9 14.1 1.0
OD1 A:ASP119 5.0 18.9 1.0
ND1 A:HIS120 5.0 20.6 1.0
C A:ARG115 5.0 11.1 1.0

Reference:

J.W.Schmidberger, R.Schnell, G.Schneider. Structure of A Putative Epoxide Hydrolase T131D Mutant From Pseudomonas Aeruginosa, with Bound Mfa To Be Published.
Page generated: Sun Dec 13 11:59:14 2020

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