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Fluorine in PDB 4hpx: Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site and the F9 Inhibitor in the Alpha Site

Enzymatic activity of Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site and the F9 Inhibitor in the Alpha Site

All present enzymatic activity of Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site and the F9 Inhibitor in the Alpha Site:
4.2.1.20;

Protein crystallography data

The structure of Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site and the F9 Inhibitor in the Alpha Site, PDB code: 4hpx 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) 28.19 / 1.65
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 183.960, 60.960, 67.410, 90.00, 94.58, 90.00
R / Rfree (%) 14.2 / 19

Other elements in 4hpx:

The structure of Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site and the F9 Inhibitor in the Alpha Site also contains other interesting chemical elements:

Caesium (Cs) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site and the F9 Inhibitor in the Alpha Site (pdb code 4hpx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site and the F9 Inhibitor in the Alpha Site, PDB code: 4hpx:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4hpx

Go back to Fluorine Binding Sites List in 4hpx
Fluorine binding site 1 out of 3 in the Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site 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 Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:21.7
occ:1.00
 F9F A:F9F301 0.0 21.7 1.0
C8 A:F9F301 1.3 20.8 1.0
F10 A:F9F301 2.2 22.5 1.0
F11 A:F9F301 2.2 22.8 1.0
O7 A:F9F301 2.2 21.4 1.0
C1 A:F9F301 2.9 20.9 1.0
C2 A:F9F301 2.9 20.8 1.0
O A:HOH401 3.3 16.7 1.0
CA A:ALA129 3.4 15.3 1.0
CD2 A:LEU127 3.4 18.4 1.0
CD1 A:ILE153 3.5 22.8 1.0
CB A:ALA129 3.6 16.4 1.0
O A:ALA129 3.6 19.4 1.0
CG1 A:ILE153 3.7 22.8 1.0
C A:ALA129 4.0 16.9 1.0
C6 A:F9F301 4.2 20.0 1.0
C3 A:F9F301 4.3 20.8 1.0
N A:ALA129 4.5 16.2 1.0
O B:HOH521 4.6 16.3 1.0
CG A:LEU127 4.6 17.4 1.0
CD1 A:LEU127 4.6 17.5 1.0
O A:HOH563 4.8 30.5 1.0
O A:HOH545 4.8 25.8 1.0
O B:HOH553 4.9 23.4 1.0
O A:VAL128 4.9 15.6 1.0
CB A:ILE153 5.0 20.3 1.0

Fluorine binding site 2 out of 3 in 4hpx

Go back to Fluorine Binding Sites List in 4hpx
Fluorine binding site 2 out of 3 in the Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site 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 Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:22.5
occ:1.00
 F10 A:F9F301 0.0 22.5 1.0
C8 A:F9F301 1.3 20.8 1.0
F11 A:F9F301 2.1 22.8 1.0
F9F A:F9F301 2.2 21.7 1.0
O7 A:F9F301 2.3 21.4 1.0
C1 A:F9F301 2.9 20.9 1.0
C2 A:F9F301 3.0 20.8 1.0
O B:HOH553 3.2 23.4 1.0
O B:HOH521 3.6 16.3 1.0
CZ A:PHE212 3.7 21.8 1.0
CD1 A:ILE153 3.8 22.8 1.0
CE1 A:PHE212 3.9 20.2 1.0
O A:HOH401 4.0 16.7 1.0
CG1 A:ILE153 4.1 22.8 1.0
C6 A:F9F301 4.2 20.0 1.0
CG2 A:ILE153 4.2 20.1 1.0
C3 A:F9F301 4.3 20.8 1.0
CD2 A:LEU177 4.3 25.6 1.0
CG A:LEU177 4.4 27.4 1.0
CD1 A:LEU177 4.6 20.7 1.0
CE2 A:PHE212 4.7 18.9 1.0
CB A:ILE153 4.8 20.3 1.0
O A:HOH528 5.0 24.8 1.0

Fluorine binding site 3 out of 3 in 4hpx

Go back to Fluorine Binding Sites List in 4hpx
Fluorine binding site 3 out of 3 in the Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site 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 Crystal Structure of Tryptophan Synthase at 1.65 A Resolution in Complex with Alpha Aminoacrylate E(A-A) and Benzimidazole in the Beta Site and the F9 Inhibitor in the Alpha Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:22.8
occ:1.00
 F11 A:F9F301 0.0 22.8 1.0
C8 A:F9F301 1.3 20.8 1.0
F10 A:F9F301 2.1 22.5 1.0
O7 A:F9F301 2.2 21.4 1.0
F9F A:F9F301 2.2 21.7 1.0
O B:HOH553 3.2 23.4 1.0
O A:HOH401 3.2 16.7 1.0
O A:ALA129 3.3 19.4 1.0
CB B:PRO18 3.5 19.7 1.0
O B:HOH521 3.5 16.3 1.0
C1 A:F9F301 3.5 20.9 1.0
CB A:ALA59 3.8 21.5 1.0
CG B:PRO18 4.0 19.4 1.0
CB A:ALA129 4.0 16.4 1.0
O A:HOH528 4.0 24.8 1.0
C A:ALA129 4.1 16.9 1.0
CA B:PRO18 4.2 18.4 1.0
C2 A:F9F301 4.2 20.8 1.0
CA A:ALA129 4.2 15.3 1.0
C6 A:F9F301 4.5 20.0 1.0
CZ A:PHE212 4.7 21.8 1.0
N B:GLN19 4.9 16.9 1.0
CG1 A:ILE153 4.9 22.8 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 02:06:50 2024

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