Fluorine in PDB 7kxc: 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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring:
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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring, PDB code: 7kxc 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)*	39.57 / 1.51
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	184.13, 59.359, 67.477, 90, 95.16, 90
*R / R_free (%)*	19.8 / 23.1

Other elements in 7kxc:

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring also contains other interesting chemical elements:

Sodium	(Na)	1 atom
Chlorine	(Cl)	1 atom

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring (pdb code 7kxc). 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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring, PDB code: 7kxc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7kxc

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Fluorine Binding Sites List in 7kxc

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F301 b:19.9 occ:1.00	F9F	A:F9F301	0.0	19.9	1.0
	C8	A:F9F301	1.3	19.0	1.0
	F11	A:F9F301	2.1	19.4	1.0
	F10	A:F9F301	2.1	19.8	1.0
	O7	A:F9F301	2.1	19.7	1.0
	O	A:HOH623	3.2	22.4	1.0
	O	B:HOH800	3.2	17.3	1.0
	O	A:ALA129	3.2	16.4	1.0
	O	B:HOH854	3.4	16.5	1.0
	C1	A:F9F301	3.5	19.2	1.0
	CB	B:PRO18	3.5	17.9	1.0
	CB	A:ALA59	3.9	19.0	1.0
	CG	B:PRO18	4.0	18.2	1.0
	CB	A:ALA129	4.0	15.4	1.0
	C	A:ALA129	4.1	15.0	1.0
	C6	A:F9F301	4.1	20.9	1.0
	CA	A:ALA129	4.2	14.8	1.0
	CA	B:PRO18	4.2	18.1	1.0
	O	A:HOH535	4.2	22.2	1.0
	C2	A:F9F301	4.5	18.8	1.0
	CZ	A:PHE212	4.8	20.0	1.0
	CG1	A:ILE153	4.9	22.6	1.0
	N	B:GLN19	5.0	17.9	1.0

Fluorine binding site 2 out of 3 in 7kxc

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Fluorine Binding Sites List in 7kxc

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F301 b:19.8 occ:1.00	F10	A:F9F301	0.0	19.8	1.0
	C8	A:F9F301	1.3	19.0	1.0
	F11	A:F9F301	2.1	19.4	1.0
	F9F	A:F9F301	2.1	19.9	1.0
	O7	A:F9F301	2.3	19.7	1.0
	C1	A:F9F301	2.9	19.2	1.0
	C6	A:F9F301	2.9	20.9	1.0
	O	B:HOH800	3.3	17.3	1.0
	CA	A:ALA129	3.4	14.8	1.0
	CD2	A:LEU127	3.4	17.3	1.0
	CD1	A:ILE153	3.5	22.2	1.0
	O	A:ALA129	3.6	16.4	1.0
	CB	A:ALA129	3.6	15.4	1.0
	CG1	A:ILE153	3.7	22.6	1.0
	C	A:ALA129	4.0	15.0	1.0
	C2	A:F9F301	4.2	18.8	1.0
	C5	A:F9F301	4.2	19.8	1.0
	O	B:HOH854	4.5	16.5	1.0
	N	A:ALA129	4.6	14.9	1.0
	CG	A:LEU127	4.6	17.0	1.0
	O	A:HOH514	4.7	30.8	1.0
	CD1	A:LEU127	4.8	17.5	1.0
	O	A:HOH500	4.8	23.6	1.0
	O	A:HOH623	4.8	22.4	1.0
	O	A:VAL128	5.0	15.7	1.0
	CB	A:ILE153	5.0	21.6	1.0

Fluorine binding site 3 out of 3 in 7kxc

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Fluorine Binding Sites List in 7kxc

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring

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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F301 b:19.4 occ:1.00	F11	A:F9F301	0.0	19.4	1.0
	C8	A:F9F301	1.3	19.0	1.0
	F10	A:F9F301	2.1	19.8	1.0
	F9F	A:F9F301	2.1	19.9	1.0
	O7	A:F9F301	2.2	19.7	1.0
	C1	A:F9F301	2.9	19.2	1.0
	C6	A:F9F301	2.9	20.9	1.0
	O	A:HOH623	3.2	22.4	1.0
	O	B:HOH854	3.6	16.5	1.0
	CZ	A:PHE212	3.7	20.0	1.0
	CD1	A:ILE153	3.8	22.2	1.0
	CE1	A:PHE212	4.0	19.5	1.0
	CG1	A:ILE153	4.1	22.6	1.0
	C2	A:F9F301	4.1	18.8	1.0
	O	B:HOH800	4.1	17.3	1.0
	C5	A:F9F301	4.2	19.8	1.0
	CD2	A:LEU177	4.3	24.2	1.0
	CG2	A:ILE153	4.3	22.3	1.0
	CG	A:LEU177	4.4	25.4	1.0
	CD1	A:LEU177	4.5	23.6	1.0
	CE2	A:PHE212	4.7	20.2	1.0
	CB	A:ILE153	4.8	21.6	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, Sodium Ion at the Metal Coordination Site and Benzimidazole (Bzi) at the Enzyme Beta-Site at 1.30 Angstrom Resolution. One of the Beta-Q114 Rotamer Conformations Allows A Hydrogen Bond to Form with the Plp Oxygen at the Position 3 in the Ring. To Be Published.

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