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Fluorine in PDB 4ht3: The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine

Enzymatic activity of The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine

All present enzymatic activity of The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine:
4.2.1.20;

Protein crystallography data

The structure of The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine, PDB code: 4ht3 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) 18.36 / 1.30
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 181.850, 59.140, 67.300, 90.00, 94.74, 90.00
R / Rfree (%) 13.1 / 16.9

Other elements in 4ht3:

The structure of The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine also contains other interesting chemical elements:

Caesium (Cs) 5 atoms
Chlorine (Cl) 7 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine (pdb code 4ht3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine, PDB code: 4ht3:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4ht3

Go back to Fluorine Binding Sites List in 4ht3
Fluorine binding site 1 out of 3 in the The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:13.3
occ:1.00
F9F A:F9F301 0.0 13.3 1.0
C8 A:F9F301 1.3 11.7 1.0
O7 A:F9F301 2.1 12.9 1.0
F10 A:F9F301 2.2 12.9 1.0
F11 A:F9F301 2.2 13.9 1.0
O A:HOH403 3.1 10.0 1.0
O B:HOH514 3.2 14.0 1.0
O B:HOH512 3.3 11.6 1.0
O A:ALA129 3.3 10.1 1.0
CB B:PRO18 3.4 10.5 1.0
C1 A:F9F301 3.5 11.4 1.0
CB A:ALA59 3.7 14.9 1.0
CG B:PRO18 4.0 10.5 1.0
O A:HOH590 4.0 19.8 1.0
CB A:ALA129 4.1 11.0 1.0
C A:ALA129 4.1 8.1 1.0
C6 A:F9F301 4.2 12.6 1.0
CA B:PRO18 4.2 9.2 1.0
CA A:ALA129 4.2 8.9 1.0
C2 A:F9F301 4.5 11.4 1.0
CZ A:PHE212 4.8 11.8 1.0
N B:GLN19 4.9 8.3 1.0
CG1 A:ILE153 4.9 15.5 1.0

Fluorine binding site 2 out of 3 in 4ht3

Go back to Fluorine Binding Sites List in 4ht3
Fluorine binding site 2 out of 3 in the The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:12.9
occ:1.00
F10 A:F9F301 0.0 12.9 1.0
C8 A:F9F301 1.3 11.7 1.0
F9F A:F9F301 2.2 13.3 1.0
F11 A:F9F301 2.2 13.9 1.0
O7 A:F9F301 2.2 12.9 1.0
C1 A:F9F301 2.8 11.4 1.0
C6 A:F9F301 2.9 12.6 1.0
O A:HOH403 3.2 10.0 1.0
CA A:ALA129 3.4 8.9 1.0
CD2 A:LEU127 3.4 11.7 1.0
O A:ALA129 3.5 10.1 1.0
CB A:ALA129 3.6 11.0 1.0
CD1 A:ILE153 3.6 18.6 1.0
CG1 A:ILE153 3.7 15.5 1.0
C A:ALA129 3.9 8.1 1.0
C2 A:F9F301 4.1 11.4 1.0
C5 A:F9F301 4.2 12.9 1.0
O B:HOH512 4.4 11.6 1.0
N A:ALA129 4.6 8.5 1.0
O A:HOH686 4.6 19.4 1.0
CG A:LEU127 4.6 9.7 1.0
O A:HOH598 4.7 18.7 1.0
CD1 A:LEU127 4.7 12.7 1.0
O B:HOH514 4.8 14.0 1.0
O A:VAL128 4.9 9.4 1.0
CB A:ILE153 5.0 15.7 1.0

Fluorine binding site 3 out of 3 in 4ht3

Go back to Fluorine Binding Sites List in 4ht3
Fluorine binding site 3 out of 3 in the The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Crystal Structure of Salmonella Typhimurium Tryptophan Synthase at 1.30A Complexed with N-(4'-Trifluoromethoxybenzenesulfonyl)-2-Amino- 1-Ethylphosphate (F9) Inhibitor in the Alpha Site, Internal Aldimine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:13.9
occ:1.00
F11 A:F9F301 0.0 13.9 1.0
C8 A:F9F301 1.3 11.7 1.0
F10 A:F9F301 2.2 12.9 1.0
F9F A:F9F301 2.2 13.3 1.0
O7 A:F9F301 2.2 12.9 1.0
C1 A:F9F301 2.9 11.4 1.0
C6 A:F9F301 2.9 12.6 1.0
O B:HOH514 3.1 14.0 1.0
O B:HOH512 3.4 11.6 1.0
CZ A:PHE212 3.8 11.8 1.0
CD1 A:ILE153 3.8 18.6 1.0
O A:HOH403 3.9 10.0 1.0
CD2 A:LEU177 3.9 18.0 1.0
CG1 A:ILE153 3.9 15.5 1.0
CG2 A:ILE153 4.1 17.4 1.0
CE1 A:PHE212 4.1 12.2 1.0
C2 A:F9F301 4.2 11.4 1.0
C5 A:F9F301 4.3 12.9 1.0
CG A:LEU177 4.5 18.1 1.0
CD1 A:LEU177 4.6 16.1 1.0
CB A:ILE153 4.6 15.7 1.0
CE2 A:PHE212 4.8 12.4 1.0
O A:HOH590 5.0 19.8 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: Sun Dec 13 12:03:55 2020

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