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Chlorine 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
Caesium (Cs) 5 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 7 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 4ht3

Go back to Chlorine Binding Sites List in 4ht3
Chlorine binding site 1 out of 7 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 Chlorine with other atoms in the Cl 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:Cl303

b:41.4
occ:1.00
O A:HOH681 3.4 58.4 1.0
O A:HOH682 3.7 50.0 1.0
CD1 A:PHE258 4.5 19.1 1.0
O A:HOH669 4.7 39.8 1.0
CE1 A:PHE258 4.8 19.1 1.0
O A:HOH585 4.9 45.1 1.0
O A:HOH528 4.9 38.6 1.0

Chlorine binding site 2 out of 7 in 4ht3

Go back to Chlorine Binding Sites List in 4ht3
Chlorine binding site 2 out of 7 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 Chlorine with other atoms in the Cl 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:Cl404

b:58.8
occ:1.00
O B:ALA67 3.3 17.0 1.0
O B:HOH606 3.8 25.2 1.0
O B:HOH753 3.9 34.4 1.0
O B:HOH612 4.1 30.4 1.0
C B:ALA67 4.3 14.3 1.0
O B:HOH953 4.3 54.4 1.0
CA B:GLY68 4.5 18.6 1.0
N B:GLY68 4.8 16.7 1.0
O B:HOH666 4.9 30.1 1.0
C B:GLY68 5.0 16.5 1.0

Chlorine binding site 3 out of 7 in 4ht3

Go back to Chlorine Binding Sites List in 4ht3
Chlorine binding site 3 out of 7 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 Chlorine with other atoms in the Cl 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:Cl408

b:57.6
occ:1.00
CG1 B:VAL117 3.7 18.2 1.0
CA B:GLY83 3.9 11.3 1.0
CD2 B:LEU121 4.3 16.1 1.0
O B:GLY83 4.4 12.7 1.0
C B:GLY83 4.6 9.3 1.0
CD B:ARG148 4.6 23.0 1.0
N B:GLY83 4.7 9.0 1.0
NE B:ARG148 4.7 26.5 1.0
O B:HOH895 4.8 35.8 1.0
NH2 B:ARG379 5.0 15.8 0.5

Chlorine binding site 4 out of 7 in 4ht3

Go back to Chlorine Binding Sites List in 4ht3
Chlorine binding site 4 out of 7 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 Chlorine with other atoms in the Cl 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:Cl418

b:65.3
occ:1.00
O B:GLY10 3.4 11.5 1.0
O B:HOH798 3.5 31.1 1.0
CG B:TYR8 3.8 9.7 1.0
CD2 B:TYR8 3.9 11.8 1.0
O B:HOH905 3.9 22.9 1.0
CD1 B:TYR8 4.2 12.1 1.0
CB B:TYR8 4.2 8.9 1.0
O B:HOH846 4.2 61.7 1.0
CE2 B:TYR8 4.3 13.0 1.0
O B:HOH872 4.4 51.1 1.0
CA B:GLU11 4.4 11.0 1.0
C B:GLY10 4.4 9.4 1.0
CE1 B:TYR8 4.5 12.1 1.0
CZ B:TYR8 4.6 11.2 1.0
O B:HOH921 4.7 28.9 1.0
O B:HOH662 4.8 29.4 1.0
N B:GLU11 4.8 10.1 1.0
C B:GLU11 4.9 9.4 1.0
O B:GLU11 5.0 11.4 1.0

Chlorine binding site 5 out of 7 in 4ht3

Go back to Chlorine Binding Sites List in 4ht3
Chlorine binding site 5 out of 7 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 Chlorine with other atoms in the Cl 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:Cl420

b:44.9
occ:1.00
O B:HOH528 2.8 16.6 1.0
CB B:ASP225 3.4 10.2 1.0
O B:HOH797 3.5 26.2 1.0
CG B:ASP225 3.7 12.1 1.0
CL B:CL422 3.8 21.5 1.0
CE B:LYS368 3.9 11.2 1.0
OD1 B:ASP225 4.1 15.8 1.0
OD2 B:ASP225 4.2 11.7 1.0
NZ B:LYS368 4.3 11.4 1.0
O B:HOH742 4.3 16.2 1.0
CB B:GLN370 4.3 11.0 1.0
O B:GLU369 4.5 12.8 1.0
CA B:ASP225 4.6 9.6 1.0
O B:HOH675 4.8 30.1 1.0
O B:ASP225 4.8 9.9 1.0
O B:HOH596 4.9 36.9 1.0
CA B:GLN370 4.9 9.0 1.0
O B:HOH542 5.0 22.2 1.0
C B:ASP225 5.0 9.1 1.0

Chlorine binding site 6 out of 7 in 4ht3

Go back to Chlorine Binding Sites List in 4ht3
Chlorine binding site 6 out of 7 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 Chlorine with other atoms in the Cl binding site number 6 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:Cl422

b:21.5
occ:1.00
O B:HOH821 2.9 28.7 1.0
O B:ASP225 3.0 9.9 1.0
O B:SER249 3.1 14.2 1.0
O B:HOH875 3.2 49.5 1.0
O B:HOH542 3.4 22.2 1.0
CL B:CL420 3.8 44.9 1.0
C6 B:BCN406 4.0 20.1 1.0
C B:ASP225 4.0 9.1 1.0
N B:GLY251 4.1 8.3 1.0
CA B:ASP225 4.2 9.6 1.0
CB B:ASP225 4.3 10.2 1.0
C B:SER249 4.3 13.7 1.0
O B:HOH747 4.5 19.4 1.0
O B:HOH797 4.6 26.2 1.0
CA B:GLY251 4.7 8.5 1.0
OD1 B:ASP225 4.7 15.8 1.0
O B:HOH742 4.9 16.2 1.0
O6 B:BCN406 4.9 20.5 1.0
C B:VAL250 4.9 8.6 1.0
CG B:ASP225 5.0 12.1 1.0

Chlorine binding site 7 out of 7 in 4ht3

Go back to Chlorine Binding Sites List in 4ht3
Chlorine binding site 7 out of 7 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 Chlorine with other atoms in the Cl binding site number 7 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:Cl423

b:30.0
occ:1.00
O4 B:PGE403 2.4 41.7 1.0
C6 B:PGE403 2.8 16.5 1.0
O B:HOH739 2.8 17.8 1.0
O B:HOH516 2.9 10.4 1.0
CZ B:PHE12 3.5 9.5 1.0
CG B:PRO285 3.5 11.6 1.0
CE1 B:PHE12 3.5 9.3 1.0
CG2 B:VAL276 3.8 11.3 0.5
C5 B:PGE403 4.0 25.1 1.0
CD B:PRO285 4.2 9.4 1.0
O2 B:PGE403 4.3 28.5 1.0
C3 B:PGE403 4.3 32.9 1.0
CB B:PRO285 4.4 13.7 1.0
CB B:ALA314 4.4 7.5 1.0
CD1 B:LEU271 4.4 15.6 0.5
CE2 B:PHE12 4.6 8.4 1.0
O B:LEU271 4.7 12.6 1.0
CD1 B:PHE12 4.7 8.4 1.0
O3 B:PGE403 4.7 32.6 1.0
C4 B:PGE403 4.8 34.2 1.0
O B:ALA314 4.9 7.0 1.0
CA B:ALA314 5.0 6.8 1.0
N B:PRO285 5.0 8.5 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: Sat Dec 12 10:43:32 2020

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