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Fluorine in PDB 4bnt: Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution

Enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution

All present enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A 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-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution, PDB code: 4bnt 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) 29.10 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.180, 109.152, 145.194, 90.00, 90.00, 90.00
R / Rfree (%) 19.136 / 23.623

Fluorine Binding Sites:

Pages:

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

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-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution (pdb code 4bnt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 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-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution, PDB code: 4bnt:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 4bnt

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Fluorine binding site 1 out of 12 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A 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-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1248

b:57.7
occ:0.50
 FAC B:36E1248 0.0 57.7 0.5
CAD B:36E1248 1.2 65.2 0.5
CAA B:36E1248 1.2 65.2 0.5
CAI B:36E1248 1.4 59.6 0.5
FAH B:36E1248 2.3 58.0 0.5
FAM B:36E1248 2.3 58.0 0.5
CAE B:36E1248 2.5 60.9 0.5
CAB B:36E1248 2.5 63.3 0.5
CAJ B:36E1248 2.5 59.8 0.5
NAK B:36E1248 2.9 58.5 0.5
CAG B:36E1248 3.2 62.6 0.5
CAF B:36E1248 3.2 61.3 0.5
NAL B:36E1248 3.7 60.4 0.5
CG1 A:VAL110 4.0 51.8 1.0
CAF B:36E1248 4.2 61.1 0.5
CD1 B:LEU114 4.3 45.2 1.0
CE1 A:PHE107 4.3 34.0 1.0
CD1 A:PHE107 4.4 32.8 1.0
CZ3 A:TRP106 4.4 35.0 1.0
CB A:VAL110 4.5 48.0 1.0
NAL B:36E1248 4.6 62.2 0.5
NAK B:36E1248 4.6 61.3 0.5
CAG B:36E1248 4.6 62.5 0.5
CD2 B:PHE164 4.6 26.8 1.0
CB B:PHE164 4.7 22.8 1.0
CA B:PHE164 4.9 23.5 1.0

Fluorine binding site 2 out of 12 in 4bnt

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Fluorine binding site 2 out of 12 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A 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-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1248

b:58.0
occ:0.50
 FAH B:36E1248 0.0 58.0 0.5
CAI B:36E1248 1.4 59.6 0.5
CAA B:36E1248 1.4 65.2 0.5
CAB B:36E1248 1.6 63.3 0.5
FAM B:36E1248 2.2 58.0 0.5
FAC B:36E1248 2.3 57.7 0.5
CAJ B:36E1248 2.4 59.8 0.5
CAD B:36E1248 2.7 65.2 0.5
CAG B:36E1248 2.9 62.6 0.5
NAL B:36E1248 3.1 60.4 0.5
NAK B:36E1248 3.5 58.5 0.5
CG1 A:VAL110 3.5 51.8 1.0
CA A:GLY160 3.6 28.5 1.0
CAE B:36E1248 3.6 60.9 0.5
CAF B:36E1248 3.7 61.3 0.5
O A:ALA156 3.7 31.3 1.0
N A:GLY160 3.9 32.8 1.0
NAL B:36E1248 3.9 62.2 0.5
CAG B:36E1248 4.2 62.5 0.5
CAF B:36E1248 4.5 61.1 0.5
CB A:VAL110 4.6 48.0 1.0
CD1 A:LEU114 4.6 40.0 1.0
C A:ALA156 4.6 29.9 1.0
NAK B:36E1248 4.9 61.3 0.5
O B:GLY160 4.9 29.4 1.0
N B:PHE164 5.0 24.7 1.0
C A:ALA159 5.0 31.2 1.0
C A:GLY160 5.0 30.0 1.0

Fluorine binding site 3 out of 12 in 4bnt

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Fluorine binding site 3 out of 12 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A 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-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1248

b:58.0
occ:0.50
 FAM B:36E1248 0.0 58.0 0.5
CAI B:36E1248 1.4 59.6 0.5
CAB B:36E1248 1.9 63.3 0.5
CAA B:36E1248 2.0 65.2 0.5
FAH B:36E1248 2.2 58.0 0.5
FAC B:36E1248 2.3 57.7 0.5
CAJ B:36E1248 2.3 59.8 0.5
CAG B:36E1248 2.9 62.6 0.5
NAL B:36E1248 2.9 60.4 0.5
CAD B:36E1248 3.0 65.2 0.5
O B:GLY160 3.0 29.4 1.0
CD1 B:LEU114 3.4 45.2 1.0
NAK B:36E1248 3.4 58.5 0.5
CAF B:36E1248 3.6 61.3 0.5
CAE B:36E1248 3.7 60.9 0.5
C B:GLY160 3.8 31.7 1.0
N B:PHE164 3.8 24.7 1.0
NAL B:36E1248 3.8 62.2 0.5
CA B:GLY160 3.8 30.8 1.0
CB B:PHE164 3.8 22.8 1.0
CAG B:36E1248 4.1 62.5 0.5
CA B:PHE164 4.1 23.5 1.0
CAF B:36E1248 4.3 61.1 0.5
C B:GLY163 4.5 26.1 1.0
CG B:LEU114 4.6 42.0 1.0
NAK B:36E1248 4.7 61.3 0.5
CAJ B:36E1248 4.8 62.1 0.5
CD2 B:LEU114 4.8 40.2 1.0
CA B:GLY163 4.8 27.0 1.0
CG B:PHE164 4.9 24.2 1.0
CD2 B:PHE164 4.9 26.8 1.0

Fluorine binding site 4 out of 12 in 4bnt

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Fluorine binding site 4 out of 12 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A 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-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1248

b:64.9
occ:0.50
 FAC B:36E1248 0.0 64.9 0.5
CAI B:36E1248 1.2 63.1 0.5
CAA B:36E1248 1.6 66.6 0.5
CAB B:36E1248 1.8 64.5 0.5
FAH B:36E1248 2.1 57.5 0.5
FAM B:36E1248 2.2 59.6 0.5
CAJ B:36E1248 2.2 62.1 0.5
CG1 B:VAL110 2.5 49.4 1.0
CAD B:36E1248 2.6 64.7 0.5
CAG B:36E1248 2.8 62.5 0.5
NAL B:36E1248 3.0 62.2 0.5
CB B:VAL110 3.0 47.8 1.0
NAK B:36E1248 3.2 61.3 0.5
CAE B:36E1248 3.4 62.6 0.5
CAF B:36E1248 3.4 61.1 0.5
NAL B:36E1248 3.8 60.4 0.5
CG2 B:VAL110 4.0 49.0 1.0
N B:ASN111 4.0 44.2 1.0
C B:VAL110 4.0 47.3 1.0
CAG B:36E1248 4.1 62.6 0.5
CA B:VAL110 4.1 50.4 1.0
CAF B:36E1248 4.2 61.3 0.5
NAK B:36E1248 4.6 58.5 0.5
O B:VAL110 4.6 46.6 1.0
CD1 B:LEU114 4.6 45.2 1.0
O B:PHE107 4.6 44.0 1.0
CA B:ASN111 4.7 44.3 1.0
CD1 B:PHE107 4.7 40.9 1.0
CAJ B:36E1248 4.8 59.8 0.5
CZ3 B:TRP106 4.8 44.9 1.0
CE1 B:PHE107 4.8 41.0 1.0

Fluorine binding site 5 out of 12 in 4bnt

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Fluorine binding site 5 out of 12 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A 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-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1248

b:57.5
occ:0.50
 FAH B:36E1248 0.0 57.5 0.5
CAI B:36E1248 1.4 63.1 0.5
CAA B:36E1248 1.5 66.6 0.5
CAB B:36E1248 1.6 64.5 0.5
FAC B:36E1248 2.1 64.9 0.5
FAM B:36E1248 2.4 59.6 0.5
CAJ B:36E1248 2.4 62.1 0.5
CAD B:36E1248 2.9 64.7 0.5
CAG B:36E1248 2.9 62.5 0.5
NAL B:36E1248 2.9 62.2 0.5
NAK B:36E1248 3.6 61.3 0.5
CAF B:36E1248 3.7 61.1 0.5
CAE B:36E1248 3.7 62.6 0.5
NAL B:36E1248 3.9 60.4 0.5
CZ3 B:TRP106 4.0 44.9 1.0
CD2 A:PHE164 4.0 31.2 1.0
CB A:PHE164 4.1 28.0 1.0
CD1 B:PHE107 4.1 40.9 1.0
CE1 B:PHE107 4.2 41.0 1.0
CAG B:36E1248 4.2 62.6 0.5
CD1 A:LEU114 4.2 40.0 1.0
CA A:PHE164 4.3 27.3 1.0
CG1 B:VAL110 4.5 49.4 1.0
CAF B:36E1248 4.5 61.3 0.5
CG A:PHE164 4.5 28.7 1.0
N A:PHE164 4.7 26.4 1.0
CE3 B:TRP106 4.8 46.1 1.0
O A:GLY160 4.8 26.4 1.0
CH2 B:TRP106 4.8 48.1 1.0
CB B:VAL110 4.9 47.8 1.0
NAK B:36E1248 4.9 58.5 0.5
CAJ B:36E1248 4.9 59.8 0.5

Fluorine binding site 6 out of 12 in 4bnt

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Fluorine binding site 6 out of 12 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A 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-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1248

b:59.6
occ:0.50
 FAM B:36E1248 0.0 59.6 0.5
CAD B:36E1248 1.1 64.7 0.5
CAA B:36E1248 1.1 66.6 0.5
CAI B:36E1248 1.5 63.1 0.5
FAC B:36E1248 2.2 64.9 0.5
FAH B:36E1248 2.4 57.5 0.5
CAE B:36E1248 2.5 62.6 0.5
CAJ B:36E1248 2.5 62.1 0.5
CAB B:36E1248 2.5 64.5 0.5
CE1 B:PHE107 2.8 41.0 1.0
NAK B:36E1248 2.9 61.3 0.5
CD1 B:PHE107 3.1 40.9 1.0
CAF B:36E1248 3.3 61.1 0.5
CAG B:36E1248 3.3 62.5 0.5
CZ B:PHE107 3.6 41.3 1.0
NAL B:36E1248 3.7 62.2 0.5
O B:PHE107 3.8 44.0 1.0
N B:ASN111 3.8 44.2 1.0
CB B:ASN111 3.9 45.8 1.0
CG B:PHE107 4.0 39.9 1.0
CA B:ASN111 4.1 44.3 1.0
CAF B:36E1248 4.2 61.3 0.5
CG1 B:VAL110 4.3 49.4 1.0
CB B:VAL110 4.3 47.8 1.0
CE2 B:PHE107 4.4 45.6 1.0
C B:VAL110 4.6 47.3 1.0
OD1 B:ASN111 4.6 46.4 1.0
CD2 B:PHE107 4.6 44.2 1.0
CA B:PHE107 4.6 42.8 1.0
CAG B:36E1248 4.6 62.6 0.5
NAK B:36E1248 4.6 58.5 0.5
NAL B:36E1248 4.6 60.4 0.5
C B:PHE107 4.6 42.9 1.0
CG B:ASN111 4.7 45.1 1.0
CB B:PHE107 4.8 41.7 1.0
CZ3 B:TRP106 4.9 44.9 1.0
CD1 A:LEU114 4.9 40.0 1.0

Fluorine binding site 7 out of 12 in 4bnt

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Fluorine binding site 7 out of 12 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1248

b:47.8
occ:0.50
 FAC C:36E1248 0.0 47.8 0.5
CAI C:36E1248 1.3 45.2 0.5
CAB C:36E1248 1.4 38.7 0.5
CAA C:36E1248 1.9 38.8 0.5
FAM C:36E1248 2.2 45.8 0.5
FAH C:36E1248 2.2 44.7 0.5
CAJ C:36E1248 2.3 41.3 0.5
CAG C:36E1248 2.3 36.7 0.5
CE1 C:PHE107 2.9 30.7 1.0
NAL C:36E1248 3.0 41.3 0.5
CAD C:36E1248 3.0 37.2 0.5
NAL C:36E1248 3.1 39.1 0.5
CAF C:36E1248 3.2 35.7 0.5
CD1 C:PHE107 3.2 29.0 1.0
NAK C:36E1248 3.3 38.9 0.5
CAE C:36E1248 3.5 33.8 0.5
CD1 D:LEU114 3.8 26.7 1.0
CZ C:PHE107 3.9 29.4 1.0
CAG C:36E1248 4.1 40.2 0.5
CAJ C:36E1248 4.2 38.6 0.5
CB D:LEU114 4.2 25.6 1.0
CD2 D:PHE164 4.2 22.3 1.0
CAF C:36E1248 4.3 37.6 0.5
NAK C:36E1248 4.3 34.2 0.5
ND2 C:ASN111 4.3 31.7 1.0
CG C:PHE107 4.5 29.5 1.0
CG D:LEU114 4.6 26.8 1.0
CG1 C:VAL110 4.8 34.3 1.0
CZ3 C:TRP106 4.8 30.6 1.0
CB C:ASN111 4.8 32.2 1.0
O C:PHE107 4.8 29.4 1.0
N C:ASN111 4.8 29.1 1.0
CE2 C:PHE107 4.9 29.6 1.0
CB D:PHE164 4.9 21.8 1.0
CE2 D:PHE164 5.0 23.6 1.0
CA C:ASN111 5.0 28.9 1.0

Fluorine binding site 8 out of 12 in 4bnt

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Fluorine binding site 8 out of 12 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1248

b:44.7
occ:0.50
 FAH C:36E1248 0.0 44.7 0.5
CAI C:36E1248 1.4 45.2 0.5
CAB C:36E1248 1.6 38.7 0.5
FAC C:36E1248 2.2 47.8 0.5
FAM C:36E1248 2.3 45.8 0.5
CAA C:36E1248 2.4 38.8 0.5
CAJ C:36E1248 2.5 41.3 0.5
CAG C:36E1248 2.5 36.7 0.5
N C:ASN111 2.8 29.1 1.0
NAL C:36E1248 3.0 41.3 0.5
CG1 C:VAL110 3.0 34.3 1.0
NAL C:36E1248 3.1 39.1 0.5
CB C:VAL110 3.1 34.7 1.0
C C:VAL110 3.2 30.2 1.0
CA C:ASN111 3.2 28.9 1.0
CB C:ASN111 3.6 32.2 1.0
O C:PHE107 3.6 29.4 1.0
NAK C:36E1248 3.6 38.9 0.5
CAD C:36E1248 3.7 37.2 0.5
CAF C:36E1248 3.7 35.7 0.5
CA C:VAL110 3.7 32.8 1.0
O C:VAL110 3.9 26.5 1.0
ND2 C:ASN111 3.9 31.7 1.0
CE1 C:PHE107 4.1 30.7 1.0
CD1 C:PHE107 4.1 29.0 1.0
CAE C:36E1248 4.1 33.8 0.5
CAG C:36E1248 4.2 40.2 0.5
CAJ C:36E1248 4.3 38.6 0.5
CG C:ASN111 4.3 33.4 1.0
CG2 C:VAL110 4.5 38.5 1.0
N C:VAL110 4.5 32.4 1.0
CAF C:36E1248 4.5 37.6 0.5
C C:PHE107 4.6 31.3 1.0
NAK C:36E1248 4.6 34.2 0.5
CD1 C:LEU114 4.6 32.5 1.0
CZ C:PHE107 4.7 29.4 1.0
C C:ASN111 4.7 29.1 1.0
CA C:PHE107 4.8 31.1 1.0
CG C:PHE107 4.9 29.5 1.0

Fluorine binding site 9 out of 12 in 4bnt

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Fluorine binding site 9 out of 12 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1248

b:45.8
occ:0.50
 FAM C:36E1248 0.0 45.8 0.5
CAA C:36E1248 0.4 38.8 0.5
CAI C:36E1248 1.4 45.2 0.5
CAB C:36E1248 1.6 38.7 0.5
CAD C:36E1248 1.6 37.2 0.5
FAC C:36E1248 2.2 47.8 0.5
FAH C:36E1248 2.3 44.7 0.5
CAJ C:36E1248 2.5 41.3 0.5
CAG C:36E1248 2.6 36.7 0.5
CAE C:36E1248 2.6 33.8 0.5
NAK C:36E1248 2.9 38.9 0.5
CAF C:36E1248 3.0 35.7 0.5
CG1 C:VAL110 3.2 34.3 1.0
CB C:VAL110 3.7 34.7 1.0
NAL C:36E1248 3.7 41.3 0.5
NAL C:36E1248 3.8 39.1 0.5
CAF C:36E1248 4.2 37.6 0.5
CZ3 C:TRP106 4.3 30.6 1.0
NAK C:36E1248 4.3 34.2 0.5
CG2 C:VAL110 4.4 38.5 1.0
CD1 C:PHE107 4.6 29.0 1.0
CAG C:36E1248 4.6 40.2 0.5
CAJ C:36E1248 4.6 38.6 0.5
CE1 C:PHE107 4.7 30.7 1.0
CE3 C:TRP106 4.7 32.2 1.0
O C:ALA156 4.8 35.6 1.0
N C:ASN111 4.9 29.1 1.0
CA C:VAL110 5.0 32.8 1.0
C C:VAL110 5.0 30.2 1.0
CD1 D:LEU114 5.0 26.7 1.0

Fluorine binding site 10 out of 12 in 4bnt

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Fluorine binding site 10 out of 12 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 2-(Trifluoromethyl)-1H-Benzimidazole at 2.3A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1248

b:42.2
occ:0.50
 FAC C:36E1248 0.0 42.2 0.5
CAI C:36E1248 1.3 41.6 0.5
CAB C:36E1248 1.5 41.7 0.5
FAH C:36E1248 2.1 39.3 0.5
CAA C:36E1248 2.1 43.3 0.5
CAJ C:36E1248 2.3 38.6 0.5
CAG C:36E1248 2.3 40.2 0.5
FAM C:36E1248 2.4 47.1 0.5
NAL C:36E1248 2.9 39.1 0.5
NAL C:36E1248 3.1 41.3 0.5
CD1 C:LEU114 3.2 32.5 1.0
CAD C:36E1248 3.2 40.2 0.5
CE1 D:PHE107 3.2 27.1 1.0
CB C:LEU114 3.3 31.0 1.0
CAF C:36E1248 3.3 37.6 0.5
NAK C:36E1248 3.3 34.2 0.5
CAE C:36E1248 3.7 37.3 0.5
CG C:LEU114 3.8 31.5 1.0
CD1 D:PHE107 4.0 26.8 1.0
CZ D:PHE107 4.0 28.4 1.0
CAG C:36E1248 4.1 36.7 0.5
CAJ C:36E1248 4.2 41.3 0.5
CAF C:36E1248 4.3 35.7 0.5
NAK C:36E1248 4.3 38.9 0.5
CD2 C:PHE164 4.6 25.5 1.0
CA C:LEU114 4.6 28.2 1.0
OD1 D:ASN111 4.7 34.0 1.0
ND2 C:ASN111 4.7 31.7 1.0
C C:LEU114 4.8 26.4 1.0
CD2 C:LEU114 4.8 32.2 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 00:17:56 2024

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