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Fluorine in PDB 4mue: Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid

Enzymatic activity of Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid

All present enzymatic activity of Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid:
6.3.2.1;

Protein crystallography data

The structure of Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid, PDB code: 4mue was solved by H.L.Silvestre, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 80.85 / 2.06
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.640, 70.440, 81.900, 90.00, 99.60, 90.00
R / Rfree (%) 17.7 / 24.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid (pdb code 4mue). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid, PDB code: 4mue:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 4mue

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Fluorine binding site 1 out of 9 in the Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:34.7
occ:1.00
 FAH A:2DH401 0.0 34.7 1.0
CBD A:2DH401 1.3 34.0 1.0
FAG A:2DH401 2.1 33.7 1.0
FAI A:2DH401 2.2 32.4 1.0
CAX A:2DH401 2.3 32.0 1.0
CAK A:2DH401 2.8 32.7 1.0
CG1 A:VAL139 3.4 14.9 1.0
CAJ A:2DH401 3.6 31.9 1.0
CG2 A:VAL143 3.8 16.8 1.0
C2 A:EOH403 3.8 31.9 1.0
C1 A:EOH403 3.9 31.5 1.0
OE1 A:GLN164 4.0 22.2 1.0
CD A:GLN164 4.1 27.4 1.0
NE2 A:GLN164 4.1 29.8 1.0
CAM A:2DH401 4.2 28.7 1.0
CB A:VAL139 4.5 17.6 1.0
CG2 A:VAL139 4.6 17.8 1.0
O A:VAL139 4.7 15.4 1.0
CAL A:2DH401 4.8 28.9 1.0
CG1 A:VAL142 4.8 22.9 1.0
CA A:VAL139 4.8 17.4 1.0
CG A:GLN164 5.0 24.2 1.0

Fluorine binding site 2 out of 9 in 4mue

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Fluorine binding site 2 out of 9 in the Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:32.4
occ:1.00
 FAI A:2DH401 0.0 32.4 1.0
CBD A:2DH401 1.4 34.0 1.0
FAH A:2DH401 2.2 34.7 1.0
FAG A:2DH401 2.2 33.7 1.0
CAX A:2DH401 2.3 32.0 1.0
CAJ A:2DH401 2.6 31.9 1.0
CG2 A:VAL143 3.4 16.8 1.0
CAK A:2DH401 3.5 32.7 1.0
CB A:PRO38 3.7 21.2 1.0
CE1 A:PHE157 3.8 20.7 1.0
C1 A:EOH403 3.9 31.5 1.0
CAL A:2DH401 4.0 28.9 1.0
CG A:PRO38 4.4 22.5 1.0
O A:PRO38 4.5 23.7 1.0
CD1 A:PHE157 4.5 21.8 1.0
CAM A:2DH401 4.6 28.7 1.0
C2 A:EOH403 4.6 31.9 1.0
CZ A:PHE157 4.6 21.9 1.0
C A:PRO38 4.7 23.0 1.0
NE2 A:GLN164 4.7 29.8 1.0
CAY A:2DH401 4.8 27.7 1.0
CB A:VAL143 4.8 16.4 1.0
O A:EOH403 4.9 29.7 1.0
CA A:PRO38 4.9 21.7 1.0
CD1 A:ILE168 4.9 16.2 1.0

Fluorine binding site 3 out of 9 in 4mue

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Fluorine binding site 3 out of 9 in the Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:33.7
occ:1.00
 FAG A:2DH401 0.0 33.7 1.0
CBD A:2DH401 1.3 34.0 1.0
FAH A:2DH401 2.1 34.7 1.0
FAI A:2DH401 2.2 32.4 1.0
CAX A:2DH401 2.3 32.0 1.0
NE2 A:GLN164 2.8 29.8 1.0
CAJ A:2DH401 3.2 31.9 1.0
CD A:GLN164 3.2 27.4 1.0
CAK A:2DH401 3.3 32.7 1.0
CD1 A:ILE168 3.3 16.2 1.0
CE1 A:PHE157 3.5 20.7 1.0
OE1 A:GLN164 3.7 22.2 1.0
CG2 A:VAL143 3.8 16.8 1.0
CG A:GLN164 3.9 24.2 1.0
CD1 A:PHE157 3.9 21.8 1.0
CG1 A:VAL139 4.0 14.9 1.0
CZ A:PHE157 4.4 21.9 1.0
CAL A:2DH401 4.5 28.9 1.0
CAM A:2DH401 4.6 28.7 1.0
CG1 A:ILE168 4.8 18.5 1.0

Fluorine binding site 4 out of 9 in 4mue

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Fluorine binding site 4 out of 9 in the Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:31.2
occ:0.80
 FAH A:2DH402 0.0 31.2 0.8
CBD A:2DH402 1.3 34.4 0.8
FAI A:2DH402 2.0 34.2 0.8
FAG A:2DH402 2.2 37.7 0.8
CAX A:2DH402 2.3 32.6 0.8
CAK A:2DH402 2.6 33.5 0.8
N A:GLY138 3.4 19.3 1.0
CA A:GLY138 3.6 18.5 1.0
CAJ A:2DH402 3.6 37.4 0.8
C A:ALA137 3.6 18.2 1.0
CG2 A:THR117 3.6 15.4 1.0
O A:ALA137 3.7 18.9 1.0
OG1 A:THR141 3.8 16.9 1.0
CB A:ALA137 3.8 18.4 1.0
CB A:THR117 3.9 17.3 1.0
CAM A:2DH402 4.0 35.4 0.8
CD2 A:LEU114 4.1 29.6 1.0
CA A:ALA137 4.3 18.9 1.0
CD1 A:LEU114 4.4 33.0 1.0
OG1 A:THR117 4.5 15.3 1.0
CB A:THR141 4.5 16.6 1.0
CAL A:2DH402 4.7 38.1 0.8
O A:HOH563 4.7 18.4 1.0
O A:THR134 4.8 24.6 1.0
CAY A:2DH402 4.8 41.9 0.8
C A:GLY138 4.9 19.8 1.0
CG A:LEU114 5.0 30.8 1.0

Fluorine binding site 5 out of 9 in 4mue

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Fluorine binding site 5 out of 9 in the Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:34.2
occ:0.80
 FAI A:2DH402 0.0 34.2 0.8
CBD A:2DH402 1.2 34.4 0.8
FAH A:2DH402 2.0 31.2 0.8
FAG A:2DH402 2.1 37.7 0.8
CAX A:2DH402 2.2 32.6 0.8
CAJ A:2DH402 2.8 37.4 0.8
CD1 A:LEU114 3.1 33.0 1.0
CAK A:2DH402 3.4 33.5 0.8
CD2 A:LEU114 3.4 29.6 1.0
CG A:LEU114 3.8 30.8 1.0
CAL A:2DH402 4.1 38.1 0.8
CA A:GLY138 4.1 18.5 1.0
N A:GLY138 4.4 19.3 1.0
CAM A:2DH402 4.5 35.4 0.8
CG2 A:THR117 4.6 15.4 1.0
CAY A:2DH402 4.8 41.9 0.8

Fluorine binding site 6 out of 9 in 4mue

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Fluorine binding site 6 out of 9 in the Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:37.7
occ:0.80
 FAG A:2DH402 0.0 37.7 0.8
CBD A:2DH402 1.4 34.4 0.8
FAI A:2DH402 2.1 34.2 0.8
FAH A:2DH402 2.2 31.2 0.8
CAX A:2DH402 2.3 32.6 0.8
N A:GLY138 3.0 19.3 1.0
CAJ A:2DH402 3.0 37.4 0.8
O A:THR134 3.1 24.6 1.0
CA A:GLY138 3.2 18.5 1.0
CAK A:2DH402 3.3 33.5 0.8
C A:ALA137 3.8 18.2 1.0
CB A:ALA137 3.8 18.4 1.0
CB A:THR134 3.9 27.4 1.0
C A:THR134 4.1 25.5 1.0
OG1 A:THR134 4.2 29.5 1.0
CAL A:2DH402 4.3 38.1 0.8
CA A:ALA137 4.4 18.9 1.0
CAM A:2DH402 4.5 35.4 0.8
O A:ALA137 4.5 18.9 1.0
CA A:THR134 4.6 27.0 1.0
C A:GLY138 4.8 19.8 1.0
CAY A:2DH402 4.9 41.9 0.8
N A:ALA137 4.9 18.6 1.0
CG2 A:THR134 4.9 25.1 1.0
CD1 A:LEU114 5.0 33.0 1.0

Fluorine binding site 7 out of 9 in 4mue

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Fluorine binding site 7 out of 9 in the Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:33.1
occ:1.00
 FAH B:2DH401 0.0 33.1 1.0
CBD B:2DH401 1.4 32.5 1.0
FAI B:2DH401 2.2 28.3 1.0
FAG B:2DH401 2.3 29.4 1.0
CAX B:2DH401 2.3 29.0 1.0
CAK B:2DH401 2.7 30.5 1.0
CG1 B:VAL139 3.5 23.1 1.0
CAJ B:2DH401 3.6 27.4 1.0
CG2 B:VAL143 3.8 16.8 1.0
CAM B:2DH401 4.1 29.4 1.0
CG2 B:VAL139 4.3 23.9 1.0
CB B:VAL139 4.3 22.9 1.0
NE2 B:GLN164 4.4 33.1 1.0
CG1 B:VAL142 4.4 18.8 1.0
CD B:GLN164 4.6 30.0 1.0
CA B:VAL139 4.6 21.8 1.0
OE1 B:GLN164 4.7 32.0 1.0
O B:VAL139 4.7 21.6 1.0
O B:HOH590 4.7 28.4 1.0
CAL B:2DH401 4.7 29.6 1.0
CAY B:2DH401 4.9 30.3 1.0

Fluorine binding site 8 out of 9 in 4mue

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Fluorine binding site 8 out of 9 in the Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:28.3
occ:1.00
 FAI B:2DH401 0.0 28.3 1.0
CBD B:2DH401 1.4 32.5 1.0
FAG B:2DH401 2.1 29.4 1.0
FAH B:2DH401 2.2 33.1 1.0
CAX B:2DH401 2.4 29.0 1.0
CAJ B:2DH401 2.9 27.4 1.0
CG2 B:VAL143 3.1 16.8 1.0
CE1 B:PHE157 3.5 25.3 1.0
CAK B:2DH401 3.6 30.5 1.0
CB B:PRO38 3.8 21.9 1.0
CAL B:2DH401 4.2 29.6 1.0
CG B:PRO38 4.2 23.2 1.0
CZ B:PHE157 4.4 23.4 1.0
CD1 B:PHE157 4.4 21.1 1.0
O B:HOH590 4.6 28.4 1.0
CB B:VAL143 4.7 16.6 1.0
CAM B:2DH401 4.7 29.4 1.0
O B:PRO38 4.8 23.5 1.0
CG1 B:VAL139 5.0 23.1 1.0
CAY B:2DH401 5.0 30.3 1.0

Fluorine binding site 9 out of 9 in 4mue

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Fluorine binding site 9 out of 9 in the Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Strcture of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H-Indol-1- Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:29.4
occ:1.00
 FAG B:2DH401 0.0 29.4 1.0
CBD B:2DH401 1.3 32.5 1.0
FAI B:2DH401 2.1 28.3 1.0
FAH B:2DH401 2.3 33.1 1.0
CAX B:2DH401 2.4 29.0 1.0
NE2 B:GLN164 3.1 33.1 1.0
CAJ B:2DH401 3.1 27.4 1.0
CE1 B:PHE157 3.3 25.3 1.0
CAK B:2DH401 3.4 30.5 1.0
CD B:GLN164 3.6 30.0 1.0
CG2 B:VAL143 3.7 16.8 1.0
CD1 B:PHE157 3.8 21.1 1.0
CD1 B:ILE168 3.8 18.5 1.0
CG1 B:VAL139 3.9 23.1 1.0
CG B:GLN164 4.1 26.5 1.0
OE1 B:GLN164 4.3 32.0 1.0
CZ B:PHE157 4.4 23.4 1.0
CAL B:2DH401 4.4 29.6 1.0
CAM B:2DH401 4.6 29.4 1.0

Reference:

A.W.Hung, L.H.Silvestre, S.Wen, J.Boland, T.L.Blundell, A.Ciulli, C.Abell. Group Efficiency Analysis As A Tool For Optimization of Fragment-Based Approaches To Be Published.
Page generated: Mon Jul 14 23:29:04 2025

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