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Fluorine in PDB 4bo8: Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl) Urea at 2.7A Resolution

Enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl) Urea at 2.7A Resolution

All present enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl) Urea at 2.7A 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 1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl) Urea at 2.7A Resolution, PDB code: 4bo8 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) 37.11 / 2.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.060, 108.570, 147.780, 90.00, 90.00, 90.00
R / Rfree (%) 25.21 / 30.093

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 1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl) Urea at 2.7A Resolution (pdb code 4bo8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl) Urea at 2.7A Resolution, PDB code: 4bo8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4bo8

Go back to Fluorine Binding Sites List in 4bo8
Fluorine binding site 1 out of 2 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl) Urea at 2.7A 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 1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl) Urea at 2.7A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1248

b:40.1
occ:1.00
 FAP B:34X1248 0.0 40.1 1.0
CAO B:34X1248 1.1 33.4 1.0
CAC B:34X1248 2.2 32.0 1.0
CAN B:34X1248 2.2 31.4 1.0
NAD B:34X1248 2.5 31.1 1.0
CZ3 B:TRP106 3.4 38.4 1.0
CAB B:34X1248 3.4 30.9 1.0
CAM B:34X1248 3.4 30.6 1.0
CE3 B:TRP106 3.6 37.8 1.0
CD1 B:PHE107 3.8 28.2 1.0
CAE B:34X1248 3.8 32.0 1.0
CAA B:34X1248 3.9 30.1 1.0
CB B:VAL110 4.0 24.8 1.0
CG1 B:VAL110 4.1 24.9 1.0
CA B:PHE107 4.2 30.0 1.0
CD2 A:PHE164 4.3 18.5 1.0
CE1 B:PHE107 4.3 28.0 1.0
O B:PHE107 4.4 29.5 1.0
CG2 B:VAL110 4.6 24.6 1.0
NAF B:34X1248 4.6 34.4 1.0
OAQ B:34X1248 4.6 29.9 1.0
CG B:PHE107 4.6 28.8 1.0
CH2 B:TRP106 4.6 37.8 1.0
CB B:PHE107 4.7 29.9 1.0
O B:TRP106 4.8 32.7 1.0
CA A:PHE164 4.8 18.7 1.0
C B:PHE107 4.8 29.5 1.0
CB A:PHE164 4.9 18.4 1.0
CD2 B:TRP106 5.0 38.3 1.0
N B:PHE107 5.0 31.6 1.0

Fluorine binding site 2 out of 2 in 4bo8

Go back to Fluorine Binding Sites List in 4bo8
Fluorine binding site 2 out of 2 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl) Urea at 2.7A 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 1-(2-Amino-4-Phenylimidazol-1-Yl)-3-(2-Fluorophenyl) Urea at 2.7A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1248

b:26.2
occ:1.00
 FAP C:34X1248 0.0 26.2 1.0
CAO C:34X1248 1.4 25.2 1.0
CAN C:34X1248 2.4 25.0 1.0
CAC C:34X1248 2.5 24.7 1.0
NAD C:34X1248 2.7 24.2 1.0
CAM C:34X1248 3.7 25.3 1.0
CAB C:34X1248 3.7 24.3 1.0
CG1 C:VAL110 3.9 21.6 1.0
CB C:VAL110 4.0 22.0 1.0
CAE C:34X1248 4.0 23.9 1.0
CZ3 C:TRP106 4.1 36.0 1.0
CAA C:34X1248 4.2 23.9 1.0
CD1 C:PHE107 4.2 28.3 1.0
CD2 D:PHE164 4.3 16.8 1.0
OAQ C:34X1248 4.3 25.5 1.0
CE3 C:TRP106 4.4 36.0 1.0
CG2 C:VAL110 4.4 21.8 1.0
CA D:PHE164 4.5 16.9 1.0
CA C:PHE107 4.6 34.1 1.0
CB D:PHE164 4.7 16.8 1.0
O C:PHE107 4.7 30.5 1.0
CB C:ALA156 4.8 46.9 1.0
CE1 C:PHE107 4.8 28.5 1.0
O C:TRP106 4.8 37.6 1.0
N D:PHE164 4.9 17.0 1.0
CG D:PHE164 5.0 16.7 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: Mon Jul 14 20:40:02 2025

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