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Fluorine in PDB 2cli: Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9)

Enzymatic activity of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9)

All present enzymatic activity of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9):
4.2.1.20;

Protein crystallography data

The structure of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9), PDB code: 2cli 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) 19.88 / 1.7
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 182.598, 59.181, 67.245, 90.00, 94.58, 90.00
R / Rfree (%) 18.8 / 20.6

Other elements in 2cli:

The structure of Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9) 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'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9) (pdb code 2cli). 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'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9), PDB code: 2cli:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2cli

Go back to Fluorine Binding Sites List in 2cli
Fluorine binding site 1 out of 3 in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9)


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'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1269

b:33.2
occ:1.00
 F9F A:F9F1269 0.0 33.2 1.0
C8 A:F9F1269 1.3 35.9 1.0
F10 A:F9F1269 2.1 33.6 1.0
F11 A:F9F1269 2.2 35.5 1.0
O7 A:F9F1269 2.3 34.6 1.0
O B:HOH2017 3.1 20.6 1.0
O B:HOH2045 3.2 14.5 1.0
O B:HOH2044 3.2 14.3 1.0
CB B:PRO18 3.3 14.6 1.0
O A:ALA129 3.5 15.1 1.0
C1 A:F9F1269 3.6 33.5 1.0
CG B:PRO18 3.9 14.9 1.0
CB A:ALA59 4.0 31.6 1.0
O A:HOH2160 4.1 31.2 1.0
CA B:PRO18 4.2 13.0 1.0
CB A:ALA129 4.3 14.8 1.0
C A:ALA129 4.3 14.0 1.0
CA A:ALA129 4.3 13.6 1.0
C2 A:F9F1269 4.5 33.3 1.0
C6 A:F9F1269 4.5 33.4 1.0
CG1 A:ILE153 4.8 23.6 1.0
N B:GLN19 4.9 11.6 1.0
C B:PRO18 5.0 13.8 1.0

Fluorine binding site 2 out of 3 in 2cli

Go back to Fluorine Binding Sites List in 2cli
Fluorine binding site 2 out of 3 in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9)


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'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1269

b:33.6
occ:1.00
 F10 A:F9F1269 0.0 33.6 1.0
C8 A:F9F1269 1.4 35.9 1.0
F9F A:F9F1269 2.1 33.2 1.0
F11 A:F9F1269 2.2 35.5 1.0
O7 A:F9F1269 2.4 34.6 1.0
C1 A:F9F1269 3.0 33.5 1.0
O B:HOH2017 3.0 20.6 1.0
C2 A:F9F1269 3.4 33.3 1.0
O B:HOH2045 3.4 14.5 1.0
CG1 A:ILE153 3.6 23.6 1.0
CZ A:PHE212 3.9 30.5 1.0
C6 A:F9F1269 3.9 33.4 1.0
O B:HOH2044 4.0 14.3 1.0
CD2 A:LEU177 4.0 29.6 1.0
CG2 A:ILE153 4.1 22.9 1.0
CE1 A:PHE212 4.2 29.6 1.0
CD1 A:LEU177 4.3 30.3 1.0
CB A:ILE153 4.4 23.1 1.0
CG A:LEU177 4.5 29.8 1.0
CD1 A:ILE153 4.5 29.2 1.0
C3 A:F9F1269 4.7 33.1 1.0
CE2 A:PHE212 4.8 30.4 1.0

Fluorine binding site 3 out of 3 in 2cli

Go back to Fluorine Binding Sites List in 2cli
Fluorine binding site 3 out of 3 in the Tryptophan Synthase in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9)


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'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1269

b:35.5
occ:1.00
 F11 A:F9F1269 0.0 35.5 1.0
C8 A:F9F1269 1.4 35.9 1.0
F9F A:F9F1269 2.2 33.2 1.0
F10 A:F9F1269 2.2 33.6 1.0
O7 A:F9F1269 2.4 34.6 1.0
O B:HOH2044 2.8 14.3 1.0
C1 A:F9F1269 3.2 33.5 1.0
CG1 A:ILE153 3.2 23.6 1.0
C2 A:F9F1269 3.3 33.3 1.0
CD1 A:ILE153 3.3 29.2 1.0
O A:ALA129 3.5 15.1 1.0
CA A:ALA129 3.6 13.6 1.0
CD2 A:LEU127 3.7 16.3 1.0
CB A:ALA129 3.9 14.8 1.0
C A:ALA129 4.0 14.0 1.0
O B:HOH2045 4.1 14.5 1.0
O A:HOH2128 4.1 37.0 1.0
CB A:ILE153 4.3 23.1 1.0
C6 A:F9F1269 4.5 33.4 1.0
N A:ALA129 4.6 13.0 1.0
O B:HOH2017 4.7 20.6 1.0
CG2 A:ILE153 4.7 22.9 1.0
C3 A:F9F1269 4.7 33.1 1.0
CG A:LEU127 4.8 15.3 1.0
CD1 A:LEU127 4.9 15.0 1.0
O A:VAL128 4.9 12.3 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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