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Fluorine in PDB 4bo3: Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution

Enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution

All present enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution:
1.1.1.100;

Protein crystallography data

The structure of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution, PDB code: 4bo3 was solved by C.D.Cukier, R.Schnell, Y.Lindqvist, G.Schneider, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.89 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.210, 109.402, 148.615, 90.00, 90.00, 90.00
R / Rfree (%) 23.183 / 28.103

Other elements in 4bo3:

The structure of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution also contains other interesting chemical elements:

Nickel (Ni) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution (pdb code 4bo3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution, PDB code: 4bo3:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4bo3

Go back to Fluorine Binding Sites List in 4bo3
Fluorine binding site 1 out of 6 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1248

b:38.1
occ:1.00
 FAB A:U981248 0.0 38.1 1.0
CAG A:U981248 1.2 40.2 1.0
FAO A:U981248 2.0 42.1 1.0
CAH A:U981248 2.2 40.4 1.0
FAF A:U981248 2.3 42.0 1.0
CAP A:U981248 3.0 43.3 1.0
CAI A:U981248 3.0 37.8 1.0
O B:ALA156 3.3 46.5 1.0
CG1 B:VAL110 3.7 39.2 1.0
C B:ALA156 4.0 44.4 1.0
CB B:ALA156 4.2 43.5 1.0
CAQ A:U981248 4.2 43.7 1.0
N B:GLY160 4.3 30.6 1.0
CAJ A:U981248 4.3 38.8 1.0
CA B:ALA156 4.3 44.6 1.0
CA B:GLY160 4.3 29.3 1.0
CB B:VAL110 4.7 38.9 1.0
CAR A:U981248 4.7 41.1 1.0
CZ3 B:TRP106 4.8 33.7 1.0
N A:PHE164 4.9 28.2 1.0
C A:GLY163 4.9 27.8 1.0

Fluorine binding site 2 out of 6 in 4bo3

Go back to Fluorine Binding Sites List in 4bo3
Fluorine binding site 2 out of 6 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1248

b:42.0
occ:1.00
 FAF A:U981248 0.0 42.0 1.0
CAG A:U981248 1.6 40.2 1.0
FAB A:U981248 2.3 38.1 1.0
FAO A:U981248 2.4 42.1 1.0
CAH A:U981248 2.5 40.4 1.0
CAI A:U981248 2.9 37.8 1.0
O A:GLY160 3.2 27.3 1.0
N A:PHE164 3.4 28.2 1.0
CA A:GLY160 3.7 27.8 1.0
C A:GLY163 3.7 27.8 1.0
CA A:GLY163 3.8 26.4 1.0
CAP A:U981248 3.8 43.3 1.0
C A:GLY160 3.9 30.8 1.0
CA A:PHE164 4.1 29.1 1.0
CAJ A:U981248 4.3 38.8 1.0
NAS A:U981248 4.3 29.1 1.0
O A:ALA159 4.3 25.9 1.0
N A:GLY163 4.3 27.6 1.0
CB A:PHE164 4.4 30.6 1.0
O A:GLY163 4.5 25.2 1.0
N B:GLY160 4.7 30.6 1.0
CD1 A:LEU114 4.7 37.6 1.0
N A:GLY160 4.8 26.4 1.0
O B:ALA156 4.8 46.5 1.0
CA B:GLY160 4.8 29.3 1.0
CB B:ALA159 4.9 36.1 1.0
CAQ A:U981248 4.9 43.7 1.0
CAT A:U981248 5.0 32.0 1.0
C A:ALA159 5.0 26.1 1.0

Fluorine binding site 3 out of 6 in 4bo3

Go back to Fluorine Binding Sites List in 4bo3
Fluorine binding site 3 out of 6 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1248

b:42.1
occ:1.00
 FAO A:U981248 0.0 42.1 1.0
CAG A:U981248 1.3 40.2 1.0
FAB A:U981248 2.0 38.1 1.0
CAH A:U981248 2.2 40.4 1.0
FAF A:U981248 2.4 42.0 1.0
CAP A:U981248 2.6 43.3 1.0
CAI A:U981248 3.5 37.8 1.0
CA A:PHE164 3.6 29.1 1.0
CZ3 B:TRP106 3.7 33.7 1.0
N A:PHE164 3.8 28.2 1.0
CB A:PHE164 3.8 30.6 1.0
CAQ A:U981248 4.0 43.7 1.0
CD2 A:PHE164 4.2 32.7 1.0
C A:GLY163 4.3 27.8 1.0
O A:GLY160 4.3 27.3 1.0
CH2 B:TRP106 4.5 34.3 1.0
CG A:PHE164 4.5 30.6 1.0
CD1 A:LEU114 4.6 37.6 1.0
CAJ A:U981248 4.6 38.8 1.0
O A:GLY163 4.6 25.2 1.0
CE3 B:TRP106 4.6 34.5 1.0
CAR A:U981248 4.8 41.1 1.0
CD1 B:PHE107 5.0 41.4 1.0

Fluorine binding site 4 out of 6 in 4bo3

Go back to Fluorine Binding Sites List in 4bo3
Fluorine binding site 4 out of 6 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1248

b:42.8
occ:1.00
 FAB C:U981248 0.0 42.8 1.0
CAG C:U981248 1.3 42.4 1.0
FAF C:U981248 2.1 46.6 1.0
FAO C:U981248 2.1 44.8 1.0
CAH C:U981248 2.2 38.1 1.0
CAP C:U981248 2.6 38.0 1.0
CAI C:U981248 3.5 35.5 1.0
CA C:PHE164 3.6 19.9 1.0
N C:PHE164 3.7 22.5 1.0
CZ3 D:TRP106 3.8 29.3 1.0
CB C:PHE164 3.9 19.2 1.0
CAQ C:U981248 4.0 36.8 1.0
C C:GLY163 4.2 24.8 1.0
O C:GLY160 4.3 23.7 1.0
CD1 C:PHE164 4.3 19.4 1.0
O C:GLY163 4.5 25.7 1.0
CD1 C:LEU114 4.6 40.5 1.0
CAJ C:U981248 4.6 33.2 1.0
CG C:PHE164 4.6 18.8 1.0
CH2 D:TRP106 4.6 28.5 1.0
CE3 D:TRP106 4.7 30.7 1.0
CAR C:U981248 4.8 35.2 1.0
CA C:GLY163 4.9 25.5 1.0

Fluorine binding site 5 out of 6 in 4bo3

Go back to Fluorine Binding Sites List in 4bo3
Fluorine binding site 5 out of 6 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1248

b:46.6
occ:1.00
 FAF C:U981248 0.0 46.6 1.0
CAG C:U981248 1.2 42.4 1.0
FAO C:U981248 2.0 44.8 1.0
FAB C:U981248 2.1 42.8 1.0
CAH C:U981248 2.2 38.1 1.0
CAP C:U981248 2.9 38.0 1.0
CAI C:U981248 3.2 35.5 1.0
O D:ALA156 3.3 28.7 1.0
CG1 D:VAL110 3.4 35.5 1.0
C D:ALA156 4.0 29.6 1.0
CB D:ALA156 4.0 27.6 1.0
CAQ C:U981248 4.1 36.8 1.0
CA D:ALA156 4.2 28.9 1.0
CB D:VAL110 4.3 37.0 1.0
N D:GLY160 4.4 34.0 1.0
CA D:GLY160 4.5 32.4 1.0
CAJ C:U981248 4.5 33.2 1.0
CG2 D:VAL110 4.6 38.8 1.0
CZ3 D:TRP106 4.6 29.3 1.0
CAR C:U981248 4.8 35.2 1.0
CE3 D:TRP106 4.9 30.7 1.0
N D:ALA157 5.0 29.8 1.0

Fluorine binding site 6 out of 6 in 4bo3

Go back to Fluorine Binding Sites List in 4bo3
Fluorine binding site 6 out of 6 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(3-(Trifluoromethyl)Anilino)Pyridine-3-Sulfonamide at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1248

b:44.8
occ:1.00
 FAO C:U981248 0.0 44.8 1.0
CAG C:U981248 1.3 42.4 1.0
FAF C:U981248 2.0 46.6 1.0
FAB C:U981248 2.1 42.8 1.0
CAH C:U981248 2.3 38.1 1.0
CAI C:U981248 2.8 35.5 1.0
CAP C:U981248 3.5 38.0 1.0
N C:PHE164 3.7 22.5 1.0
C C:GLY163 3.8 24.8 1.0
CA C:GLY163 3.8 25.5 1.0
O C:GLY160 3.9 23.7 1.0
O D:ALA156 4.2 28.7 1.0
CAJ C:U981248 4.2 33.2 1.0
CA C:GLY160 4.3 21.2 1.0
N D:GLY160 4.3 34.0 1.0
CA C:PHE164 4.4 19.9 1.0
O C:GLY163 4.4 25.7 1.0
CA D:GLY160 4.5 32.4 1.0
C C:GLY160 4.5 20.2 1.0
NAS C:U981248 4.6 37.3 1.0
N C:GLY163 4.6 26.8 1.0
O C:ALA159 4.7 29.8 1.0
CAQ C:U981248 4.7 36.8 1.0
CB D:ALA159 4.7 34.2 1.0
CB C:PHE164 4.8 19.2 1.0
C D:ALA159 4.8 32.5 1.0
CAR C:U981248 5.0 35.2 1.0

Reference:

C.D.Cukier, A.Hope, A.Elamin, L.Moynie, R.Schnell, S.Schach, H.Kneuper, M.Singh, J.Naismith, Y.Lindqvist, D.Gray, G.Schneider. Discovery of An Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase From Pseudomonas Aeruginosa Acs Chem.Biol. V. 8 2518 2013.
ISSN: ISSN 1554-8929
PubMed: 24015914
DOI: 10.1021/CB4005063
Page generated: Thu Aug 1 00:17:55 2024

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