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Fluorine in PDB 4hn4: Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site

Enzymatic activity of Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site

All present enzymatic activity of Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site:
4.2.1.20;

Protein crystallography data

The structure of Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site, PDB code: 4hn4 was solved by E.Hilario, 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) 28.59 / 1.64
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.970, 59.720, 67.400, 90.00, 94.69, 90.00
R / Rfree (%) 14.8 / 20

Other elements in 4hn4:

The structure of Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site also contains other interesting chemical elements:

Caesium (Cs) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site (pdb code 4hn4). 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 in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site, PDB code: 4hn4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4hn4

Go back to Fluorine Binding Sites List in 4hn4
Fluorine binding site 1 out of 3 in the Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor 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 in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:20.4
occ:1.00
F9F A:F9F301 0.0 20.4 1.0
C8 A:F9F301 1.3 16.9 1.0
F10 A:F9F301 2.1 21.2 1.0
F11 A:F9F301 2.2 17.9 1.0
O7 A:F9F301 2.2 17.5 1.0
C1 A:F9F301 2.9 16.8 1.0
C2 A:F9F301 2.9 19.2 1.0
O B:HOH871 3.3 18.1 1.0
CA A:ALA129 3.4 15.7 1.0
CD2 A:LEU127 3.4 15.6 1.0
O A:ALA129 3.5 16.9 1.0
CB A:ALA129 3.5 19.0 1.0
CD1 A:ILE153 3.6 23.5 1.0
CG1 A:ILE153 3.8 21.2 1.0
C A:ALA129 3.9 14.3 1.0
C6 A:F9F301 4.2 15.9 1.0
C3 A:F9F301 4.3 17.8 1.0
N A:ALA129 4.5 16.3 1.0
O B:HOH726 4.5 15.8 0.9
CG A:LEU127 4.6 16.0 1.0
O A:HOH453 4.7 16.5 0.6
CD1 A:LEU127 4.8 16.3 1.0
O A:HOH424 4.9 20.2 0.9
O A:HOH420 4.9 20.2 1.0
O A:VAL128 5.0 14.8 1.0

Fluorine binding site 2 out of 3 in 4hn4

Go back to Fluorine Binding Sites List in 4hn4
Fluorine binding site 2 out of 3 in the Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor 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 in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:21.2
occ:1.00
F10 A:F9F301 0.0 21.2 1.0
C8 A:F9F301 1.3 16.9 1.0
F11 A:F9F301 2.1 17.9 1.0
F9F A:F9F301 2.1 20.4 1.0
O7 A:F9F301 2.3 17.5 1.0
C1 A:F9F301 2.9 16.8 1.0
C2 A:F9F301 3.0 19.2 1.0
O A:HOH420 3.3 20.2 1.0
O B:HOH726 3.6 15.8 0.9
CZ A:PHE212 3.8 17.3 1.0
CD1 A:ILE153 3.8 23.5 1.0
CG1 A:ILE153 4.0 21.2 1.0
CD1 A:LEU177 4.1 22.8 1.0
O B:HOH871 4.1 18.1 1.0
CE1 A:PHE212 4.1 17.0 1.0
C6 A:F9F301 4.2 15.9 1.0
CG2 A:ILE153 4.2 22.7 1.0
C3 A:F9F301 4.3 17.8 1.0
CD2 A:LEU177 4.5 19.8 1.0
CE2 A:PHE212 4.7 17.8 1.0
CB A:ILE153 4.7 18.6 1.0
CG A:LEU177 4.9 22.2 1.0
O A:ALA129 5.0 16.9 1.0

Fluorine binding site 3 out of 3 in 4hn4

Go back to Fluorine Binding Sites List in 4hn4
Fluorine binding site 3 out of 3 in the Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor 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 in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:17.9
occ:1.00
F11 A:F9F301 0.0 17.9 1.0
C8 A:F9F301 1.3 16.9 1.0
F10 A:F9F301 2.1 21.2 1.0
F9F A:F9F301 2.2 20.4 1.0
O7 A:F9F301 2.2 17.5 1.0
O A:HOH420 3.2 20.2 1.0
O A:ALA129 3.2 16.9 1.0
O B:HOH871 3.2 18.1 1.0
O B:HOH726 3.4 15.8 0.9
CB B:PRO18 3.5 18.3 1.0
C1 A:F9F301 3.5 16.8 1.0
CB A:ALA59 3.9 16.7 1.0
CG B:PRO18 4.0 17.6 1.0
CB A:ALA129 4.1 19.0 1.0
C A:ALA129 4.1 14.3 1.0
O A:HOH437 4.1 21.4 1.0
CA B:PRO18 4.1 16.9 1.0
CA A:ALA129 4.2 15.7 1.0
C2 A:F9F301 4.2 19.2 1.0
C6 A:F9F301 4.6 15.9 1.0
CZ A:PHE212 4.8 17.3 1.0
CG1 A:ILE153 4.9 21.2 1.0
N B:GLN19 4.9 15.2 1.0
C B:PRO18 5.0 16.0 1.0

Reference:

D.Niks, E.Hilario, A.Dierkers, H.Ngo, D.Borchardt, T.J.Neubauer, L.Fan, L.J.Mueller, M.F.Dunn. Allostery and Substrate Channeling in the Tryptophan Synthase Bienzyme Complex: Evidence For Two Subunit Conformations and Four Quaternary States. Biochemistry V. 52 6396 2013.
ISSN: ISSN 0006-2960
PubMed: 23952479
DOI: 10.1021/BI400795E
Page generated: Thu Aug 1 02:05:59 2024

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