Fluorine in PDB 7kyt: The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution

Enzymatic activity of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution

All present enzymatic activity of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution:
4.2.1.20;

Protein crystallography data

The structure of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution, PDB code: 7kyt was solved by E.Hilario, M.F.Dunn, L.J.Mueller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	19.57 / 1.35
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	184.46, 61.25, 67.56, 90, 94.57, 90
*R / R_free (%)*	17.5 / 20.9

Other elements in 7kyt:

The structure of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution also contains other interesting chemical elements:

Caesium

(Cs)

3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution (pdb code 7kyt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution, PDB code: 7kyt:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7kyt

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Fluorine Binding Sites List in 7kyt

Fluorine binding site 1 out of 3 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F301 b:27.6 occ:1.00	F9F	A:F9F301	0.0	27.6	1.0
	C8	A:F9F301	1.3	28.5	1.0
	F11	A:F9F301	2.1	27.4	1.0
	F10	A:F9F301	2.1	27.2	1.0
	O7	A:F9F301	2.2	27.0	1.0
	O	B:HOH687	3.2	22.6	1.0
	O	A:HOH611	3.3	25.4	1.0
	O	A:ALA129	3.3	17.6	1.0
	O	B:HOH734	3.3	20.5	1.0
	CB	B:PRO18	3.4	18.1	1.0
	C1	A:F9F301	3.5	25.5	1.0
	CB	A:ALA59	3.9	18.4	1.0
	CG	B:PRO18	4.0	19.1	1.0
	CB	A:ALA129	4.1	18.7	1.0
	C6	A:F9F301	4.2	28.2	1.0
	C	A:ALA129	4.2	16.4	1.0
	CA	B:PRO18	4.2	16.0	1.0
	O	A:HOH525	4.2	26.5	1.0
	CA	A:ALA129	4.3	15.6	1.0
	C2	A:F9F301	4.6	24.8	1.0
	CG1	A:ILE153	4.7	23.8	1.0
	CZ	A:PHE212	4.7	21.1	1.0
	N	B:GLN19	4.9	15.1	1.0

Fluorine binding site 2 out of 3 in 7kyt

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Fluorine Binding Sites List in 7kyt

Fluorine binding site 2 out of 3 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F301 b:27.2 occ:1.00	F10	A:F9F301	0.0	27.2	1.0
	C8	A:F9F301	1.3	28.5	1.0
	F9F	A:F9F301	2.1	27.6	1.0
	F11	A:F9F301	2.1	27.4	1.0
	O7	A:F9F301	2.2	27.0	1.0
	C1	A:F9F301	2.9	25.5	1.0
	C6	A:F9F301	2.9	28.2	1.0
	O	B:HOH687	3.3	22.6	1.0
	CA	A:ALA129	3.4	15.6	1.0
	CD2	A:LEU127	3.5	17.4	1.0
	CD1	A:ILE153	3.5	25.2	1.0
	CB	A:ALA129	3.5	18.7	1.0
	O	A:ALA129	3.6	17.6	1.0
	CG1	A:ILE153	3.6	23.8	1.0
	C	A:ALA129	4.0	16.4	1.0
	C2	A:F9F301	4.2	24.8	1.0
	C5	A:F9F301	4.2	25.1	1.0
	O	B:HOH734	4.5	20.5	1.0
	N	A:ALA129	4.6	14.8	1.0
	CG	A:LEU127	4.7	16.0	1.0
	CD1	A:LEU127	4.8	18.3	1.0
	O	A:HOH568	4.8	39.3	1.0
	CB	A:ILE153	4.9	19.4	1.0
	O	A:HOH611	4.9	25.4	1.0

Fluorine binding site 3 out of 3 in 7kyt

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Fluorine Binding Sites List in 7kyt

Fluorine binding site 3 out of 3 in the The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F301 b:27.4 occ:1.00	F11	A:F9F301	0.0	27.4	1.0
	C8	A:F9F301	1.3	28.5	1.0
	F9F	A:F9F301	2.1	27.6	1.0
	F10	A:F9F301	2.1	27.2	1.0
	O7	A:F9F301	2.2	27.0	1.0
	C1	A:F9F301	2.8	25.5	1.0
	C6	A:F9F301	2.9	28.2	1.0
	O	A:HOH611	3.3	25.4	1.0
	O	B:HOH734	3.7	20.5	1.0
	CD1	A:ILE153	3.7	25.2	1.0
	CZ	A:PHE212	3.7	21.1	1.0
	CG1	A:ILE153	3.9	23.8	1.0
	CE1	A:PHE212	3.9	21.7	1.0
	C2	A:F9F301	4.1	24.8	1.0
	O	B:HOH687	4.1	22.6	1.0
	C5	A:F9F301	4.2	25.1	1.0
	CD1	A:LEU177	4.2	26.8	1.0
	CG2	A:ILE153	4.4	21.2	1.0
	CE2	A:PHE212	4.7	21.1	1.0
	CB	A:ILE153	4.7	19.4	1.0
	CD2	A:LEU177	4.8	20.8	1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The Aminoacrylate Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with Inhibitor N-(4'-Trifluoromethoxybenzenesulfonyl) -2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site, Cesium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.35 Angstrom Resolution. To Be Published.

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