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Fluorine in PDB 5bw6: Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site.

Enzymatic activity of Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site.

All present enzymatic activity of Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site.:
4.2.1.20;

Protein crystallography data

The structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site., PDB code: 5bw6 was solved by E.Hilario, B.G.Caulkins, R.P.Young, D.Niks, 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) 19.83 / 1.82
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.030, 58.900, 67.230, 90.00, 94.91, 90.00
R / Rfree (%) 16.8 / 21.4

Other elements in 5bw6:

The structure of Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site. also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site. (pdb code 5bw6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site., PDB code: 5bw6:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5bw6

Go back to Fluorine Binding Sites List in 5bw6
Fluorine binding site 1 out of 3 in the Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:39.3
occ:0.70
 F9 A:F6F301 0.0 39.3 0.7
C8 A:F6F301 1.3 43.0 0.7
F10 A:F6F301 2.1 44.5 0.7
F11 A:F6F301 2.2 44.8 0.7
O7 A:F6F301 2.2 40.7 0.7
O A:ALA129 3.0 17.3 1.0
CB B:PRO18 3.1 20.2 1.0
O A:HOH598 3.2 34.4 1.0
O B:HOH635 3.2 19.6 1.0
CB A:ALA59 3.4 34.1 1.0
C1 A:F6F301 3.5 37.6 0.7
O B:HOH728 3.6 19.5 1.0
CG B:PRO18 3.6 20.0 1.0
CA B:PRO18 3.8 19.6 1.0
C A:ALA129 3.9 16.7 1.0
O A:HOH481 3.9 51.8 1.0
CB A:ALA129 4.1 16.7 1.0
CA A:ALA129 4.1 16.5 1.0
C2 A:F6F301 4.3 37.4 0.7
C6 A:F6F301 4.4 36.9 0.7
C B:PRO18 4.8 19.6 1.0
CA A:ALA59 4.8 34.8 1.0
N B:GLN19 4.8 20.2 1.0
CG1 A:ILE153 4.9 26.2 1.0
CD B:PRO18 4.9 19.1 1.0
N B:PRO18 4.9 18.9 1.0

Fluorine binding site 2 out of 3 in 5bw6

Go back to Fluorine Binding Sites List in 5bw6
Fluorine binding site 2 out of 3 in the Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:44.5
occ:0.70
 F10 A:F6F301 0.0 44.5 0.7
C8 A:F6F301 1.3 43.0 0.7
F9 A:F6F301 2.1 39.3 0.7
F11 A:F6F301 2.2 44.8 0.7
O7 A:F6F301 2.3 40.7 0.7
O B:HOH635 2.9 19.6 1.0
C1 A:F6F301 3.1 37.6 0.7
O A:ALA129 3.2 17.3 1.0
C2 A:F6F301 3.2 37.4 0.7
CG1 A:ILE153 3.3 26.2 1.0
CA A:ALA129 3.4 16.5 1.0
CD2 A:LEU127 3.6 16.5 1.0
C A:ALA129 3.7 16.7 1.0
CB A:ALA129 3.8 16.7 1.0
CD1 A:ILE153 3.9 27.7 1.0
O B:HOH728 4.2 19.5 1.0
O A:HOH539 4.2 19.9 1.0
O A:HOH598 4.4 34.4 1.0
C6 A:F6F301 4.4 36.9 0.7
CB A:ILE153 4.5 25.8 1.0
C3 A:F6F301 4.6 34.8 0.7
N A:ALA129 4.6 15.9 1.0
CG A:LEU127 4.8 16.6 1.0
CB B:PRO18 4.8 20.2 1.0
O A:VAL128 4.8 15.6 1.0
CD1 A:LEU127 4.9 17.1 1.0
CB A:ALA59 5.0 34.1 1.0

Fluorine binding site 3 out of 3 in 5bw6

Go back to Fluorine Binding Sites List in 5bw6
Fluorine binding site 3 out of 3 in the Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tryptophan Synthase From Salmonella Typhimurium in Complex with A Single Molecule of 2-({[4-(Trifluoromethoxy)Phenyl]Carbonyl}Amino) Ethyl Dihydrogen Phosphate (F6) in the Alpha-Site. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:44.8
occ:0.70
 F11 A:F6F301 0.0 44.8 0.7
C8 A:F6F301 1.3 43.0 0.7
F9 A:F6F301 2.2 39.3 0.7
F10 A:F6F301 2.2 44.5 0.7
O7 A:F6F301 2.3 40.7 0.7
O A:HOH598 2.5 34.4 1.0
C1 A:F6F301 2.8 37.6 0.7
C2 A:F6F301 3.1 37.4 0.7
O B:HOH728 3.3 19.5 1.0
CG1 A:ILE153 3.5 26.2 1.0
CD1 A:ILE153 3.5 27.7 1.0
O B:HOH635 3.9 19.6 1.0
C6 A:F6F301 3.9 36.9 0.7
O A:HOH481 3.9 51.8 1.0
CZ A:PHE212 4.0 59.5 1.0
C3 A:F6F301 4.2 34.8 0.7
CG2 A:ILE153 4.4 27.0 1.0
CB A:ILE153 4.4 25.8 1.0
CE1 A:PHE212 4.5 57.2 1.0
CD1 A:LEU177 4.5 43.8 1.0
CE2 A:PHE212 4.7 59.8 1.0
O A:ALA129 4.8 17.3 1.0
CB A:ALA59 4.8 34.1 1.0
CB B:PRO18 4.8 20.2 1.0
C5 A:F6F301 4.9 36.6 0.7

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 08:22:45 2024

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