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Caesium 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:

Fluorine (F) 3 atoms
Chlorine (Cl) 7 atoms

Caesium Binding Sites:

The binding sites of Caesium 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 Caesium atom.
In total 5 binding sites of Caesium 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 Caesium binding site number: 1; 2; 3; 4; 5;

Caesium binding site 1 out of 5 in 4ht3

Go back to Caesium Binding Sites List in 4ht3
Caesium binding site 1 out of 5 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 Caesium with other atoms in the Cs 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:Cs304

b:12.0
occ:0.48
 O A:ALA265 3.1 15.2 1.0
O A:ARG267 3.1 25.1 1.0
O A:HOH649 3.2 37.5 1.0
O A:HOH547 3.2 31.0 1.0
O A:HOH462 3.2 21.8 1.0
OG A:SER221 3.2 17.3 0.8
CB A:SER221 3.9 11.9 0.2
C A:ALA265 4.0 13.6 1.0
O A:HOH531 4.0 33.5 1.0
CB A:SER221 4.1 13.7 0.8
O A:HOH609 4.2 43.1 1.0
C A:ARG267 4.2 25.7 1.0
CA A:SER221 4.6 12.7 0.2
N A:ARG267 4.6 18.3 1.0
CA A:SER221 4.6 13.6 0.8
C A:SER266 4.7 14.8 1.0
CA A:ALA265 4.8 12.8 1.0
N A:SER266 4.9 12.5 1.0
CA A:SER266 5.0 13.5 1.0

Caesium binding site 2 out of 5 in 4ht3

Go back to Caesium Binding Sites List in 4ht3
Caesium binding site 2 out of 5 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 Caesium with other atoms in the Cs 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
B:Cs411

b:12.4
occ:0.48
 O B:HOH948 3.0 33.7 0.5
O B:THR71 3.0 10.3 1.0
O B:HOH822 3.1 35.9 1.0
O B:THR69 3.2 13.4 1.0
O B:HOH656 3.2 25.4 1.0
O B:THR66 3.2 11.5 1.0
OG1 B:THR66 3.3 12.9 1.0
O B:HOH880 3.4 37.9 1.0
O B:HOH948 3.6 28.3 0.5
CB B:THR66 3.8 11.0 1.0
C B:THR66 3.8 11.6 1.0
O B:HOH820 4.0 27.4 1.0
C B:THR71 4.1 9.3 1.0
C B:THR69 4.1 11.3 1.0
OG1 B:THR69 4.2 11.4 1.0
CA B:THR66 4.5 10.9 1.0
N B:ALA67 4.5 13.3 1.0
N B:THR71 4.6 8.6 1.0
N B:THR69 4.6 12.6 1.0
CA B:ALA67 4.7 14.5 1.0
O B:HOH519 4.8 11.9 1.0
CA B:THR69 4.9 11.6 1.0
N B:GLY68 4.9 16.7 1.0
C B:ARG70 5.0 9.6 1.0
CA B:THR71 5.0 8.2 1.0
N B:ARG70 5.0 10.0 1.0
N B:THR72 5.0 7.9 1.0
CG2 B:THR66 5.0 11.1 1.0
CA B:ARG70 5.0 10.1 1.0

Caesium binding site 3 out of 5 in 4ht3

Go back to Caesium Binding Sites List in 4ht3
Caesium binding site 3 out of 5 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 Caesium with other atoms in the Cs 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
B:Cs412

b:10.8
occ:0.23
 CS B:CS412 0.0 10.8 0.2
CS B:CS412 1.6 14.7 0.2
CS B:CS412 2.1 15.4 0.3
O B:GLY232 3.0 20.4 1.0
OE2 B:GLU256 3.2 11.1 1.0
O B:VAL231 3.3 10.6 1.0
O B:SER308 3.4 11.2 1.0
O B:GLY268 3.4 11.4 1.0
CD B:PRO270 3.6 11.4 1.0
CG B:PRO270 3.9 12.4 1.0
C B:GLY232 4.0 11.9 1.0
CG1 B:VAL231 4.1 11.0 1.0
C B:VAL231 4.1 8.9 1.0
CD B:GLU256 4.1 10.7 1.0
CG B:GLU256 4.2 10.3 1.0
CB B:VAL309 4.2 9.1 1.0
CA B:GLY232 4.3 11.6 1.0
O B:PHE306 4.3 15.5 0.5
CG2 B:VAL309 4.3 10.2 1.0
C B:SER308 4.4 8.9 1.0
O B:PHE306 4.5 12.6 0.5
C B:GLY268 4.6 10.1 1.0
N B:GLY232 4.6 9.0 1.0
CB B:GLU256 4.6 8.2 1.0
CD B:PRO257 4.7 9.1 1.0
CB B:VAL231 4.7 8.1 1.0
N B:PRO270 4.7 9.7 1.0
CA B:VAL309 4.7 8.4 1.0
CA B:ALA269 5.0 8.4 1.0
O B:LEU304 5.0 11.8 0.5

Caesium binding site 4 out of 5 in 4ht3

Go back to Caesium Binding Sites List in 4ht3
Caesium binding site 4 out of 5 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 Caesium with other atoms in the Cs binding site number 4 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
B:Cs412

b:14.7
occ:0.22
 CS B:CS412 0.0 14.7 0.2
CS B:CS412 0.8 15.4 0.3
CS B:CS412 1.6 10.8 0.2
O B:GLY232 2.8 20.4 1.0
O B:PHE306 2.9 15.5 0.5
O B:PHE306 3.0 12.6 0.5
O B:SER308 3.1 11.2 1.0
O B:GLY268 3.2 11.4 1.0
C B:GLY232 3.7 11.9 1.0
O B:LEU304 3.7 11.8 0.5
CD B:PRO270 3.8 11.4 1.0
O B:VAL231 3.8 10.6 1.0
C B:PHE306 3.9 16.9 0.5
CA B:GLY232 4.0 11.6 1.0
CG B:PRO270 4.1 12.4 1.0
C B:PHE306 4.2 11.2 0.5
OG B:SER297 4.2 16.3 0.5
C B:GLY268 4.3 10.1 1.0
CB B:PHE306 4.3 19.8 0.5
O B:LEU304 4.3 12.6 0.5
C B:SER308 4.4 8.9 1.0
N B:PHE306 4.4 16.3 0.5
CA B:PHE306 4.4 18.0 0.5
OE2 B:GLU256 4.5 11.1 1.0
CD2 B:PHE306 4.6 18.5 0.5
C B:VAL231 4.6 8.9 1.0
CD B:PRO257 4.7 9.1 1.0
N B:GLY232 4.7 9.0 1.0
N B:SER308 4.8 14.7 1.0
N B:GLY233 4.9 11.0 1.0
CA B:GLY268 4.9 11.2 1.0
C B:LEU304 4.9 12.2 0.5
CG B:PHE306 4.9 20.9 0.5
CB B:PHE306 4.9 11.8 0.5
CA B:PHE306 4.9 11.6 0.5
N B:PHE306 4.9 11.7 0.5
CG B:PRO257 5.0 9.6 1.0
N B:PRO307 5.0 20.5 0.5

Caesium binding site 5 out of 5 in 4ht3

Go back to Caesium Binding Sites List in 4ht3
Caesium binding site 5 out of 5 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 Caesium with other atoms in the Cs binding site number 5 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
B:Cs412

b:15.4
occ:0.26
 CS B:CS412 0.0 15.4 0.3
CS B:CS412 0.8 14.7 0.2
CS B:CS412 2.1 10.8 0.2
O B:LEU304 3.0 11.8 0.5
O B:PHE306 3.0 15.5 0.5
O B:GLY232 3.0 20.4 1.0
O B:GLY268 3.0 11.4 1.0
O B:PHE306 3.2 12.6 0.5
O B:LEU304 3.5 12.6 0.5
O B:VAL231 3.5 10.6 1.0
CA B:GLY232 3.7 11.6 1.0
C B:GLY232 3.7 11.9 1.0
O B:SER308 3.9 11.2 1.0
N B:PHE306 4.0 16.3 0.5
C B:PHE306 4.0 16.9 0.5
C B:GLY268 4.1 10.1 1.0
CD B:PRO257 4.1 9.1 1.0
OG B:SER297 4.1 16.3 0.5
C B:LEU304 4.1 12.2 0.5
CD B:PRO270 4.2 11.4 1.0
CB B:PHE306 4.2 19.8 0.5
CG B:PRO257 4.3 9.6 1.0
CA B:PHE306 4.3 18.0 0.5
C B:PHE306 4.3 11.2 0.5
C B:LEU304 4.3 12.2 0.5
C B:VAL231 4.4 8.9 1.0
CA B:GLY268 4.5 11.2 1.0
N B:GLY232 4.5 9.0 1.0
N B:PHE306 4.7 11.7 0.5
CG B:PRO270 4.7 12.4 1.0
CB B:SER297 4.8 13.6 0.5
CA B:LEU304 4.9 11.7 0.5
CA B:PHE306 4.9 11.6 0.5
CB B:LEU304 4.9 10.5 0.5
CA B:LEU304 5.0 11.1 0.5
CD2 B:PHE306 5.0 18.5 0.5
OE2 B:GLU256 5.0 11.1 1.0
N B:GLY233 5.0 11.0 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: Tue Jul 30 20:28:58 2024

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