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Fluorine in PDB 2cle: Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - LOWF6 Complex

Enzymatic activity of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - LOWF6 Complex

All present enzymatic activity of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - LOWF6 Complex:
4.2.1.20;

Protein crystallography data

The structure of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - LOWF6 Complex, PDB code: 2cle 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) 19.92 / 1.5
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 182.364, 59.621, 67.248, 90.00, 94.73, 90.00
R / Rfree (%) 19.4 / 21

Other elements in 2cle:

The structure of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - LOWF6 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) - LOWF6 Complex (pdb code 2cle). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - LOWF6 Complex, PDB code: 2cle:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2cle

Go back to Fluorine Binding Sites List in 2cle
Fluorine binding site 1 out of 3 in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - LOWF6 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) - LOWF6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1268

b:33.4
occ:1.00
 F9 A:F6F1268 0.0 33.4 1.0
C8 A:F6F1268 1.3 31.6 1.0
F10 A:F6F1268 2.1 34.1 1.0
F11 A:F6F1268 2.1 34.2 1.0
O7 A:F6F1268 2.3 29.9 1.0
C1 A:F6F1268 2.8 26.9 1.0
O B:HOH2015 2.9 28.6 1.0
CD1 A:ILE153 2.9 19.9 1.0
C2 A:F6F1268 3.0 24.8 1.0
O B:HOH2045 3.7 15.5 1.0
CZ A:PHE212 3.7 23.9 1.0
C6 A:F6F1268 4.0 24.4 1.0
O B:HOH2041 4.2 15.8 1.0
C3 A:F6F1268 4.3 23.9 1.0
CG1 A:ILE153 4.4 17.7 1.0
CE2 A:PHE212 4.5 24.1 1.0
CB B:PRO18 4.5 13.1 1.0
CE1 A:PHE212 4.5 23.5 1.0
O A:ALA129 4.8 12.1 1.0
CB A:ALA59 4.8 29.7 1.0

Fluorine binding site 2 out of 3 in 2cle

Go back to Fluorine Binding Sites List in 2cle
Fluorine binding site 2 out of 3 in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - LOWF6 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) - LOWF6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1268

b:34.1
occ:1.00
 F10 A:F6F1268 0.0 34.1 1.0
C8 A:F6F1268 1.3 31.6 1.0
F9 A:F6F1268 2.1 33.4 1.0
F11 A:F6F1268 2.1 34.2 1.0
O7 A:F6F1268 2.2 29.9 1.0
CB A:ALA59 3.1 29.7 1.0
CB B:PRO18 3.3 13.1 1.0
CG B:PRO18 3.3 15.5 1.0
O B:HOH2015 3.4 28.6 1.0
C1 A:F6F1268 3.5 26.9 1.0
CA A:ALA59 4.2 30.1 1.0
O A:ALA129 4.2 12.1 1.0
O B:HOH2045 4.3 15.5 1.0
O A:ALA59 4.4 31.6 1.0
C2 A:F6F1268 4.4 24.8 1.0
C6 A:F6F1268 4.4 24.4 1.0
CA B:PRO18 4.5 13.0 1.0
CB A:ALA129 4.6 13.8 1.0
O B:HOH2041 4.6 15.8 1.0
C A:ALA59 4.7 29.8 1.0
CD1 A:ILE153 4.8 19.9 1.0
CD B:PRO18 4.8 12.4 1.0
C A:ALA129 4.8 11.9 1.0
CA A:ALA129 5.0 12.1 1.0

Fluorine binding site 3 out of 3 in 2cle

Go back to Fluorine Binding Sites List in 2cle
Fluorine binding site 3 out of 3 in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6) - LOWF6 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) - LOWF6 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1268

b:34.2
occ:1.00
 F11 A:F6F1268 0.0 34.2 1.0
C8 A:F6F1268 1.3 31.6 1.0
F10 A:F6F1268 2.1 34.1 1.0
F9 A:F6F1268 2.1 33.4 1.0
O7 A:F6F1268 2.3 29.9 1.0
C1 A:F6F1268 2.8 26.9 1.0
O B:HOH2015 3.2 28.6 1.0
C6 A:F6F1268 3.2 24.4 1.0
CZ A:PHE212 3.3 23.9 1.0
O A:ALA59 3.5 31.6 1.0
CE2 A:PHE212 3.7 24.1 1.0
C2 A:F6F1268 3.8 24.8 1.0
CB A:ALA59 3.9 29.7 1.0
C A:ALA59 4.3 29.8 1.0
C5 A:F6F1268 4.4 24.1 1.0
CE1 A:PHE212 4.4 23.5 1.0
CA A:ALA59 4.5 30.1 1.0
C3 A:F6F1268 4.8 23.9 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: Wed Jul 31 13:57:30 2024

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