Chlorine in PDB 7m3s: The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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 Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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 Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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 Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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: 7m3s 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)*	39.41 / 1.55
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	183.518, 58.598, 67.098, 90, 95.18, 90
*R / R_free (%)*	17.7 / 20.1

Other elements in 7m3s:

The structure of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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:

Fluorine	(F)	6 atoms
Sodium	(Na)	2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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 7m3s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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: 7m3s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7m3s

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Chlorine Binding Sites List in 7m3s

Chlorine binding site 1 out of 2 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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 Chlorine with other atoms in the Cl binding site number 1 of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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:Cl303 b:59.2 occ:1.00	O	A:HOH549	2.7	34.9	1.0
	O	A:HOH469	3.4	34.9	1.0
	O	A:HOH520	3.5	46.5	1.0
	O	A:ALA113	3.9	22.3	1.0
	CA	A:PHE114	3.9	20.1	1.0
	CB	A:ARG117	4.1	26.2	1.0
	O	A:HOH531	4.1	32.0	1.0
	C	A:ALA113	4.2	21.2	1.0
	N	A:PHE114	4.2	17.4	1.0
	CG	A:ARG117	4.4	29.5	1.0
	O	A:HOH510	4.5	40.4	1.0
	CD1	A:PHE114	4.6	19.8	1.0
	CB	A:PHE114	4.7	16.8	1.0
	O	A:HOH443	4.7	31.3	1.0
	O	A:HOH507	4.7	36.3	1.0
	O	A:HOH447	4.8	31.9	1.0
	CB	A:ALA113	4.8	20.4	1.0
	CD	A:ARG117	4.9	37.4	1.0
	CB	A:ASN109	4.9	41.7	1.0
	CE2	A:PHE82	4.9	32.9	1.0
	C	A:PHE114	5.0	19.7	1.0
	O	A:PHE114	5.0	18.7	1.0

Chlorine binding site 2 out of 2 in 7m3s

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Chlorine Binding Sites List in 7m3s

Chlorine binding site 2 out of 2 in the The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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 Chlorine with other atoms in the Cl binding site number 2 of The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2- Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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
B:Cl413 b:67.7 occ:1.00	O	B:HOH548	3.8	27.5	1.0
	O	B:HOH876	4.0	44.9	1.0
	O	B:GLY10	4.2	17.2	1.0
	CG	B:TYR8	4.2	17.9	1.0
	CD1	B:TYR8	4.3	18.1	1.0
	CD2	B:TYR8	4.4	20.1	1.0
	O	B:HOH683	4.4	33.8	1.0
	CE1	B:TYR8	4.4	19.8	1.0
	O	B:HOH825	4.5	49.3	1.0
	CE2	B:TYR8	4.5	20.1	1.0
	CZ	B:TYR8	4.6	19.3	1.0
	CB	B:TYR8	4.7	15.1	1.0
	CA	B:GLU11	4.9	16.6	1.0
	O	B:HOH553	5.0	31.1	1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The Internal Aldimine Form of the Wild-Type Salmonella Typhimurium Tryptophan Synthase in Complex with N-(4'-Trifluoromethoxybenzoyl)-2-Amino-1-Ethylphosphate (F6F) Inhibitor at the Alpha-and Beta-Site, Sodium Ion at the Metal Coordination Site, and Another F6F Molecule at the Enzyme Beta-Site at 1.55 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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