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Fluorine in PDB 2clf: Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex

Enzymatic activity of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex

All present enzymatic activity of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex:
4.2.1.20;

Protein crystallography data

The structure of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex, PDB code: 2clf was solved by H.Ngo, R.Harris, N.Kimmich, P.Casino, D.Niks, L.Blumenstein, T.R.Barends, V.Kulik, M.Weyand, I.Schlichting, M.F.Dunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.15 / 1.7
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 182.840, 58.989, 67.423, 90.00, 94.78, 90.00
R / Rfree (%) 17.6 / 19.6

Other elements in 2clf:

The structure of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex (pdb code 2clf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex, PDB code: 2clf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2clf

Go back to Fluorine Binding Sites List in 2clf
Fluorine binding site 1 out of 6 in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex


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 N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1269

b:42.0
occ:1.00
 F9 A:F6F1269 0.0 42.0 1.0
C8 A:F6F1269 1.3 40.2 1.0
F11 A:F6F1269 2.1 42.6 1.0
F10 A:F6F1269 2.1 40.8 1.0
O7 A:F6F1269 2.3 37.9 1.0
C1 A:F6F1269 2.8 34.2 1.0
C2 A:F6F1269 3.1 33.2 1.0
CG1 A:ILE153 3.3 25.0 1.0
CD1 A:ILE153 3.4 27.5 1.0
O B:HOH2016 3.5 31.4 1.0
O B:HOH2041 3.6 19.8 1.0
O B:HOH2039 3.7 18.5 1.0
C6 A:F6F1269 3.9 32.2 1.0
CZ A:PHE212 4.1 29.2 1.0
C3 A:F6F1269 4.3 32.4 1.0
CB A:ILE153 4.3 23.5 1.0
CG2 A:ILE153 4.4 24.9 1.0
CE1 A:PHE212 4.6 29.1 1.0
O A:ALA129 4.7 16.6 1.0
CD2 A:LEU177 4.8 32.6 1.0
CA A:ALA129 5.0 14.4 1.0
C5 A:F6F1269 5.0 32.1 1.0

Fluorine binding site 2 out of 6 in 2clf

Go back to Fluorine Binding Sites List in 2clf
Fluorine binding site 2 out of 6 in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex


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 N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1269

b:40.8
occ:1.00
 F10 A:F6F1269 0.0 40.8 1.0
C8 A:F6F1269 1.3 40.2 1.0
F9 A:F6F1269 2.1 42.0 1.0
F11 A:F6F1269 2.2 42.6 1.0
O7 A:F6F1269 2.3 37.9 1.0
O A:ALA129 3.1 16.6 1.0
CB B:PRO18 3.2 15.9 1.0
O B:HOH2039 3.2 18.5 1.0
O B:HOH2041 3.4 19.8 1.0
C1 A:F6F1269 3.5 34.2 1.0
O B:HOH2016 3.5 31.4 1.0
CG B:PRO18 3.7 16.0 1.0
C A:ALA129 3.9 13.9 1.0
CB A:ALA59 3.9 38.4 1.0
CA B:PRO18 3.9 14.5 1.0
CA A:ALA129 4.0 14.4 1.0
CB A:ALA129 4.0 14.9 1.0
C2 A:F6F1269 4.4 33.2 1.0
C6 A:F6F1269 4.4 32.2 1.0
CG1 A:ILE153 4.8 25.0 1.0
N B:GLN19 4.8 13.8 1.0
C B:PRO18 4.9 15.5 1.0

Fluorine binding site 3 out of 6 in 2clf

Go back to Fluorine Binding Sites List in 2clf
Fluorine binding site 3 out of 6 in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex


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 N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1269

b:42.6
occ:1.00
 F11 A:F6F1269 0.0 42.6 1.0
C8 A:F6F1269 1.3 40.2 1.0
F9 A:F6F1269 2.1 42.0 1.0
F10 A:F6F1269 2.2 40.8 1.0
O7 A:F6F1269 2.3 37.9 1.0
O B:HOH2016 2.7 31.4 1.0
C1 A:F6F1269 2.8 34.2 1.0
C6 A:F6F1269 3.2 32.2 1.0
CZ A:PHE212 3.4 29.2 1.0
CB A:ALA59 3.8 38.4 1.0
C2 A:F6F1269 3.9 33.2 1.0
O A:ALA59 4.0 37.6 1.0
O B:HOH2041 4.1 19.8 1.0
CE2 A:PHE212 4.2 29.4 1.0
CE1 A:PHE212 4.4 29.1 1.0
C5 A:F6F1269 4.4 32.1 1.0
CB B:PRO18 4.5 15.9 1.0
CA A:ALA59 4.6 37.0 1.0
C A:ALA59 4.7 36.8 1.0
C3 A:F6F1269 4.9 32.4 1.0
CG B:PRO18 4.9 16.0 1.0

Fluorine binding site 4 out of 6 in 2clf

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Fluorine binding site 4 out of 6 in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1396

b:37.2
occ:0.50
 F9 B:F6F1396 0.0 37.2 0.5
C8 B:F6F1396 1.3 35.0 0.5
F10 B:F6F1396 2.1 34.4 0.5
F11 B:F6F1396 2.1 38.4 0.5
N B:GLY111 2.2 25.6 1.0
O7 B:F6F1396 2.3 34.2 0.5
OG1 B:THR110 2.8 23.5 1.0
C B:THR110 3.0 24.7 1.0
CA B:THR110 3.0 23.4 1.0
C1 B:F6F1396 3.0 33.8 0.5
CA B:GLY111 3.2 26.4 1.0
C6 B:F6F1396 3.4 33.5 0.5
N B:ALA112 3.4 26.8 1.0
CB B:THR110 3.5 23.5 1.0
C B:GLY111 3.6 26.4 1.0
N B:GLY113 3.8 25.8 1.0
CB B:HIS115 4.2 15.3 1.0
C2 B:F6F1396 4.2 33.2 0.5
O B:THR110 4.2 24.2 1.0
N B:HIS115 4.3 19.1 1.0
N B:THR110 4.3 23.6 1.0
CA B:ALA112 4.5 26.8 1.0
O B:HOH2314 4.5 40.2 1.0
N B:GLN114 4.5 21.8 1.0
CA B:GLY113 4.6 23.9 1.0
O B:GLU109 4.6 22.2 1.0
CD1 B:LEU166 4.6 34.8 1.0
C B:ALA112 4.6 26.9 1.0
CG2 B:THR110 4.7 22.2 1.0
O B:GLY111 4.7 28.2 1.0
C5 B:F6F1396 4.8 33.3 0.5
CA B:HIS115 4.8 16.3 1.0
C B:GLY113 4.9 23.2 1.0
CB B:ALA112 4.9 27.6 1.0
C B:GLU109 4.9 23.2 1.0

Fluorine binding site 5 out of 6 in 2clf

Go back to Fluorine Binding Sites List in 2clf
Fluorine binding site 5 out of 6 in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1396

b:34.4
occ:0.50
 F10 B:F6F1396 0.0 34.4 0.5
C8 B:F6F1396 1.3 35.0 0.5
F11 B:F6F1396 2.1 38.4 0.5
F9 B:F6F1396 2.1 37.2 0.5
O7 B:F6F1396 2.1 34.2 0.5
N B:HIS115 2.8 19.1 1.0
N B:GLN114 3.3 21.8 1.0
CB B:HIS115 3.4 15.3 1.0
C1 B:F6F1396 3.5 33.8 0.5
OG1 B:THR110 3.5 23.5 1.0
CE B:LYS87 3.6 17.8 1.0
CA B:HIS115 3.7 16.3 1.0
C B:GLN114 3.7 20.2 1.0
CB B:GLN114 3.7 27.0 1.0
CA B:GLN114 3.7 22.1 1.0
N B:GLY113 3.9 25.8 1.0
O B:HOH2314 4.0 40.2 1.0
NZ B:LYS87 4.0 17.4 1.0
C B:GLY113 4.2 23.2 1.0
N B:ALA112 4.2 26.8 1.0
N B:GLY111 4.2 25.6 1.0
C6 B:F6F1396 4.3 33.5 0.5
C2 B:F6F1396 4.4 33.2 0.5
CD B:LYS87 4.4 16.8 1.0
CA B:GLY113 4.5 23.9 1.0
CB B:ALA112 4.6 27.6 1.0
CB B:THR110 4.6 23.5 1.0
C B:ALA112 4.6 26.9 1.0
N B:GLY116 4.7 15.5 1.0
CA B:THR110 4.7 23.4 1.0
CA B:ALA112 4.7 26.8 1.0
CG B:GLN114 4.7 33.1 1.0
C B:HIS115 4.8 16.3 1.0
C4A B:PLP1397 4.8 16.8 1.0
O B:HOH2352 4.8 39.0 1.0
CG B:HIS115 4.9 14.4 1.0
O B:GLN114 4.9 18.2 1.0
C B:GLY111 5.0 26.4 1.0
C B:THR110 5.0 24.7 1.0

Fluorine binding site 6 out of 6 in 2clf

Go back to Fluorine Binding Sites List in 2clf
Fluorine binding site 6 out of 6 in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - HIGHF6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1396

b:38.4
occ:0.50
 F11 B:F6F1396 0.0 38.4 0.5
C8 B:F6F1396 1.3 35.0 0.5
F10 B:F6F1396 2.1 34.4 0.5
F9 B:F6F1396 2.1 37.2 0.5
O7 B:F6F1396 2.3 34.2 0.5
O B:HOH2314 2.5 40.2 1.0
C1 B:F6F1396 3.0 33.8 0.5
C6 B:F6F1396 3.1 33.5 0.5
N B:ALA112 3.7 26.8 1.0
N B:GLY111 3.9 25.6 1.0
CB B:ALA112 4.2 27.6 1.0
CA B:GLY111 4.3 26.4 1.0
C2 B:F6F1396 4.3 33.2 0.5
C B:GLY111 4.5 26.4 1.0
CE B:LYS87 4.5 17.8 1.0
CA B:ALA112 4.5 26.8 1.0
C5 B:F6F1396 4.6 33.3 0.5
NZ B:LYS87 4.6 17.4 1.0
CA B:GLY303 4.7 16.8 1.0
OG1 B:THR110 4.7 23.5 1.0
N B:GLY113 4.7 25.8 1.0
O B:GLY303 4.8 16.2 1.0
C4A B:PLP1397 4.8 16.8 1.0
N B:HIS115 4.9 19.1 1.0
CB B:HIS115 5.0 15.3 1.0
C B:THR110 5.0 24.7 1.0

Reference:

H.Ngo, R.Harris, N.Kimmich, P.Casino, D.Niks, L.Blumenstein, T.R.Barends, V.Kulik, M.Weyand, I.Schlichting, M.F.Dunn. Synthesis and Characterization of Allosteric Probes of Substrate Channeling in the Tryptophan Synthase Bienzyme Complex. Biochemistry V. 46 7713 2007.
ISSN: ISSN 0006-2960
PubMed: 17559195
DOI: 10.1021/BI700385F
Page generated: Sun Dec 13 11:35:25 2020

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