Atomistry » Fluorine » PDB 4mm9-4ncg » 4mue
Atomistry »
  Fluorine »
    PDB 4mm9-4ncg »
      4mue »

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

Go back to Fluorine Binding Sites List in 4mue
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

Go back to Fluorine Binding Sites List in 4mue
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

Go back to Fluorine Binding Sites List in 4mue
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

Go back to Fluorine Binding Sites List in 4mue
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

Go back to Fluorine Binding Sites List in 4mue
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

Go back to Fluorine Binding Sites List in 4mue
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

Go back to Fluorine Binding Sites List in 4mue
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

Go back to Fluorine Binding Sites List in 4mue
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

Go back to Fluorine Binding Sites List in 4mue
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: Sun Dec 13 12:08:33 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy