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Fluorine in PDB 4y6g: Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site.

Enzymatic activity of Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site.

All present enzymatic activity of Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site.:
4.2.1.20;

Protein crystallography data

The structure of Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site., PDB code: 4y6g was solved by E.Hilario, B.G.Caulkins, R.P.Young, M.F.Dunn, L.J.Mueller, L.Fan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.69 / 1.65
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 184.170, 59.840, 67.300, 90.00, 94.91, 90.00
R / Rfree (%) 15.8 / 17.9

Other elements in 4y6g:

The structure of Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site. also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site. (pdb code 4y6g). 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 Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site., PDB code: 4y6g:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4y6g

Go back to Fluorine Binding Sites List in 4y6g
Fluorine binding site 1 out of 6 in the Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site.


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 Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:36.9
occ:0.90
 F9 A:F6F301 0.0 36.9 0.9
C8 A:F6F301 1.3 40.8 0.9
F10 A:F6F301 2.1 38.1 0.9
F11 A:F6F301 2.2 39.9 0.9
O7 A:F6F301 2.2 37.9 0.9
O A:ALA129 3.0 18.6 1.0
CB A:ALA59 3.3 35.2 1.0
O A:HOH451 3.3 22.0 1.0
CB B:PRO18 3.4 21.7 1.0
C1 A:F6F301 3.5 33.8 0.9
O A:HOH596 3.6 36.9 1.0
O B:HOH647 3.8 22.1 1.0
C A:ALA129 3.8 17.9 1.0
CG B:PRO18 3.8 22.0 1.0
CB A:ALA129 3.8 19.3 1.0
CA A:ALA129 3.9 18.2 1.0
CA B:PRO18 4.2 20.3 1.0
C2 A:F6F301 4.2 33.3 0.9
C6 A:F6F301 4.5 33.3 0.9
CA A:ALA59 4.7 35.0 1.0
CG1 A:ILE153 4.9 28.0 1.0
N A:ASP130 5.0 16.9 1.0

Fluorine binding site 2 out of 6 in 4y6g

Go back to Fluorine Binding Sites List in 4y6g
Fluorine binding site 2 out of 6 in the Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site.


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 Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:38.1
occ:0.90
 F10 A:F6F301 0.0 38.1 0.9
C8 A:F6F301 1.3 40.8 0.9
F9 A:F6F301 2.1 36.9 0.9
F11 A:F6F301 2.2 39.9 0.9
O7 A:F6F301 2.2 37.9 0.9
C1 A:F6F301 3.0 33.8 0.9
C2 A:F6F301 3.1 33.3 0.9
O A:HOH451 3.2 22.0 1.0
CA A:ALA129 3.4 18.2 1.0
CG1 A:ILE153 3.4 28.0 1.0
O A:ALA129 3.5 18.6 1.0
CD2 A:LEU127 3.6 19.7 1.0
CB A:ALA129 3.7 19.3 1.0
CD1 A:ILE153 3.8 29.0 1.0
C A:ALA129 3.9 17.9 1.0
C6 A:F6F301 4.4 33.3 0.9
C3 A:F6F301 4.4 30.7 0.9
O A:HOH605 4.5 27.6 1.0
O B:HOH647 4.5 22.1 1.0
N A:ALA129 4.6 17.2 1.0
CD1 A:LEU127 4.7 20.6 1.0
CB A:ILE153 4.7 27.4 1.0
O A:HOH596 4.7 36.9 1.0
CG A:LEU127 4.8 19.4 1.0
CB A:ALA59 4.8 35.2 1.0
CD1 A:LEU100 4.9 23.8 1.0
O A:VAL128 4.9 17.0 1.0

Fluorine binding site 3 out of 6 in 4y6g

Go back to Fluorine Binding Sites List in 4y6g
Fluorine binding site 3 out of 6 in the Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site.


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 Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:39.9
occ:0.90
 F11 A:F6F301 0.0 39.9 0.9
C8 A:F6F301 1.3 40.8 0.9
F9 A:F6F301 2.2 36.9 0.9
F10 A:F6F301 2.2 38.1 0.9
O7 A:F6F301 2.3 37.9 0.9
O A:HOH596 2.7 36.9 1.0
C1 A:F6F301 2.7 33.8 0.9
C2 A:F6F301 3.0 33.3 0.9
CD1 A:ILE153 3.6 29.0 1.0
CZ A:PHE212 3.7 45.4 1.0
O B:HOH647 3.7 22.1 1.0
CG1 A:ILE153 3.8 28.0 1.0
C6 A:F6F301 3.8 33.3 0.9
O A:HOH451 4.1 22.0 1.0
C3 A:F6F301 4.2 30.7 0.9
CE1 A:PHE212 4.2 43.0 1.0
CB A:ALA59 4.5 35.2 1.0
CG2 A:ILE153 4.6 29.8 1.0
CE2 A:PHE212 4.7 46.1 1.0
CB A:ILE153 4.7 27.4 1.0
C5 A:F6F301 4.8 33.1 0.9
CD2 A:LEU177 4.8 41.8 1.0
CD1 A:LEU177 4.9 40.2 1.0
O A:ALA129 4.9 18.6 1.0
C4 A:F6F301 4.9 31.9 0.9

Fluorine binding site 4 out of 6 in 4y6g

Go back to Fluorine Binding Sites List in 4y6g
Fluorine binding site 4 out of 6 in the Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site.


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 Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:34.0
occ:0.90
 F9 B:F6F402 0.0 34.0 0.9
C8 B:F6F402 1.3 32.0 0.9
F11 B:F6F402 2.1 36.7 0.9
F10 B:F6F402 2.2 33.5 0.9
O7 B:F6F402 2.2 30.4 0.9
C2 B:F6F402 2.9 29.0 0.9
C1 B:F6F402 2.9 30.2 0.9
OH B:TYR186 3.3 24.7 1.0
CE2 B:TYR186 3.7 23.1 1.0
CD1 B:LEU188 3.7 20.1 1.0
CD1 B:LEU174 3.7 31.7 1.0
CZ B:TYR186 4.0 24.1 1.0
CG B:LEU174 4.0 30.2 1.0
CG B:LEU188 4.2 19.4 1.0
CD2 B:LEU174 4.2 29.7 1.0
C3 B:F6F402 4.3 28.1 0.9
C6 B:F6F402 4.3 29.6 0.9
CB B:CYS170 4.4 30.4 1.0
SG B:CYS170 4.7 33.5 1.0
O B:CYS170 4.8 28.5 1.0
O B:HOH960 4.8 39.4 0.8
CD B:PRO194 4.8 15.7 1.0
CD2 B:LEU188 4.8 20.2 1.0
CD2 B:TYR186 4.9 22.1 1.0
O B:PHE280 4.9 20.3 1.0

Fluorine binding site 5 out of 6 in 4y6g

Go back to Fluorine Binding Sites List in 4y6g
Fluorine binding site 5 out of 6 in the Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site.


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 Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:33.5
occ:0.90
 F10 B:F6F402 0.0 33.5 0.9
C8 B:F6F402 1.3 32.0 0.9
F11 B:F6F402 2.1 36.7 0.9
F9 B:F6F402 2.2 34.0 0.9
O7 B:F6F402 2.2 30.4 0.9
O B:PHE280 2.9 20.3 1.0
C B:PHE280 3.2 21.2 1.0
CA B:PHE280 3.4 22.6 1.0
C1 B:F6F402 3.5 30.2 0.9
CD1 B:LEU174 3.7 31.7 1.0
O B:HOH960 3.8 39.4 0.8
CB B:PHE280 3.9 23.4 1.0
CD B:PRO194 3.9 15.7 1.0
N B:GLY281 4.0 18.7 1.0
CA B:GLY193 4.2 16.3 1.0
C2 B:F6F402 4.3 29.0 0.9
C6 B:F6F402 4.5 29.6 0.9
CA B:GLY281 4.6 18.2 1.0
CG B:LEU174 4.6 30.2 1.0
CD1 B:LEU188 4.7 20.1 1.0
N B:PHE280 4.8 22.2 1.0
CD2 B:LEU174 4.8 29.7 1.0
N B:PRO194 4.8 15.7 1.0
CD1 B:PHE280 4.8 27.6 1.0
CG B:PHE280 4.9 25.4 1.0
CG B:PRO194 4.9 15.2 1.0

Fluorine binding site 6 out of 6 in 4y6g

Go back to Fluorine Binding Sites List in 4y6g
Fluorine binding site 6 out of 6 in the Crystal Structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site.


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 Tryptophan Synthase From Salmonella Typhimurium in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1- Ethylphosphate (F6F) Inhibitor in the Alpha-Site and Beta-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:36.7
occ:0.90
 F11 B:F6F402 0.0 36.7 0.9
C8 B:F6F402 1.3 32.0 0.9
F10 B:F6F402 2.1 33.5 0.9
F9 B:F6F402 2.1 34.0 0.9
O7 B:F6F402 2.2 30.4 0.9
C1 B:F6F402 2.8 30.2 0.9
C2 B:F6F402 3.2 29.0 0.9
O B:HOH960 3.3 39.4 0.8
CB B:CYS170 3.5 30.4 1.0
CD1 B:PHE280 3.7 27.6 1.0
C6 B:F6F402 3.8 29.6 0.9
SG B:CYS170 3.9 33.5 1.0
CB B:PHE280 3.9 23.4 1.0
CA B:PHE280 3.9 22.6 1.0
CD1 B:LEU174 4.1 31.7 1.0
O B:HOH967 4.1 29.3 0.5
CG B:PHE280 4.3 25.4 1.0
C3 B:F6F402 4.3 28.1 0.9
O B:PHE280 4.4 20.3 1.0
C B:PHE280 4.5 21.2 1.0
CA B:CYS170 4.6 29.7 1.0
CE1 B:PHE280 4.7 29.3 1.0
OH B:TYR186 4.8 24.7 1.0
C B:CYS170 4.8 30.4 1.0
C5 B:F6F402 4.9 28.1 0.9
O B:CYS170 4.9 28.5 1.0
CG B:LEU174 5.0 30.2 1.0

Reference:

E.Hilario, B.G.Caulkins, Y.M.Huang, W.You, C.E.Chang, L.J.Mueller, M.F.Dunn, L.Fan. Visualizing the Tunnel in Tryptophan Synthase with Crystallography: Insights Into A Selective Filter For Accommodating Indole and Rejecting Water. Biochim.Biophys.Acta V.1864 268 2016.
ISSN: ISSN 0006-3002
PubMed: 26708480
DOI: 10.1016/J.BBAPAP.2015.12.006
Page generated: Thu Aug 1 06:55:46 2024

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