Caesium in PDB 7lt4: The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site

Enzymatic activity of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site

All present enzymatic activity of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site:
4.2.1.20;

Protein crystallography data

The structure of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site, PDB code: 7lt4 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)*	29.71 / 1.80
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	183.419, 59.426, 67.332, 90, 94.76, 90
*R / R_free (%)*	19.8 / 24.2

Other elements in 7lt4:

The structure of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site also contains other interesting chemical elements:

Chlorine	(Cl)	8 atoms
Fluorine	(F)	3 atoms

Caesium Binding Sites:

The binding sites of Caesium atom in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site (pdb code 7lt4). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 4 binding sites of Caesium where determined in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site, PDB code: 7lt4:
Jump to Caesium binding site number: 1; 2; 3; 4;

Caesium binding site 1 out of 4 in 7lt4

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Caesium Binding Sites List in 7lt4

Caesium binding site 1 out of 4 in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site

Mono view

Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 1 of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cs419 b:16.4 occ:0.61	CS	B:CS419	0.0	16.4	0.6
	CS	B:CS419	1.9	10.8	0.4
	O	B:PHE306	2.9	17.4	1.0
	O	B:GLY268	3.0	11.3	1.0
	O	B:SER308	3.3	14.1	1.0
	O	B:GLY232	3.3	14.5	1.0
	O	B:LEU304	3.5	13.5	1.0
	O	B:VAL231	3.6	13.0	1.0
	C	B:GLY232	3.8	12.2	1.0
	CA	B:GLY232	3.9	11.4	1.0
	C	B:PHE306	3.9	17.3	1.0
	C	B:GLY268	4.0	7.8	1.0
	CD	B:PRO270	4.2	11.6	1.0
	CB	B:PHE306	4.3	15.7	1.0
	CD	B:PRO257	4.3	10.8	1.0
	N	B:PHE306	4.3	12.0	1.0
	CA	B:PHE306	4.4	18.1	1.0
	C	B:SER308	4.5	15.7	1.0
	CA	B:GLY268	4.5	12.4	1.0
	C	B:VAL231	4.5	13.5	1.0
	C	B:LEU304	4.5	12.9	1.0
	CG	B:PRO257	4.6	6.2	1.0
	CD2	B:PHE306	4.7	22.1	1.0
	N	B:GLY232	4.7	4.7	1.0
	CG	B:PRO270	4.7	16.8	1.0
	N	B:GLY233	4.9	8.5	1.0
	N	B:SER308	4.9	14.9	1.0

Caesium binding site 2 out of 4 in 7lt4

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Caesium Binding Sites List in 7lt4

Caesium binding site 2 out of 4 in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site

Mono view

Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 2 of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cs419 b:10.8 occ:0.39	CS	B:CS419	0.0	10.8	0.4
	CS	B:CS419	1.9	16.4	0.6
	O	B:GLY232	3.1	14.5	1.0
	O	B:GLY268	3.2	11.3	1.0
	O	B:VAL231	3.2	13.0	1.0
	O	B:SER308	3.3	14.1	1.0
	OE2	B:GLU256	3.4	15.1	1.0
	CD	B:PRO270	3.8	11.6	1.0
	CG	B:GLU256	4.0	11.9	1.0
	C	B:GLY232	4.0	12.2	1.0
	C	B:VAL231	4.1	13.5	1.0
	CB	B:VAL309	4.1	9.0	1.0
	CD	B:GLU256	4.1	16.6	1.0
	CG2	B:VAL309	4.2	11.6	1.0
	CG1	B:VAL231	4.3	8.4	1.0
	CG	B:PRO270	4.3	16.8	1.0
	C	B:SER308	4.3	15.7	1.0
	CA	B:GLY232	4.4	11.4	1.0
	C	B:GLY268	4.4	7.8	1.0
	O	B:PHE306	4.4	17.4	1.0
	CD	B:PRO257	4.5	10.8	1.0
	CB	B:GLU256	4.6	10.9	1.0
	CA	B:VAL309	4.6	10.2	1.0
	N	B:GLY232	4.7	4.7	1.0
	CB	B:VAL231	4.8	6.8	1.0
	CA	B:ALA269	4.9	9.1	1.0
	N	B:PRO270	4.9	10.9	1.0
	N	B:VAL309	4.9	13.1	1.0

Caesium binding site 3 out of 4 in 7lt4

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Caesium Binding Sites List in 7lt4

Caesium binding site 3 out of 4 in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site

Mono view

Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 3 of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cs420 b:20.9 occ:0.84	O	B:HOH730	2.9	44.9	1.0
	O	B:THR71	2.9	13.2	1.0
	O	B:THR69	3.0	13.9	1.0
	O	B:HOH694	3.0	34.3	1.0
	O	B:THR66	3.2	16.8	1.0
	OG1	B:THR66	3.2	11.6	1.0
	O	B:HOH743	3.3	44.1	1.0
	O	B:HOH697	3.4	37.9	1.0
	C	B:THR66	3.9	14.3	1.0
	CB	B:THR66	3.9	9.5	1.0
	C	B:THR71	4.1	8.0	1.0
	C	B:THR69	4.1	12.4	1.0
	OG1	B:THR69	4.2	12.2	1.0
	N	B:THR71	4.5	8.1	1.0
	CA	B:THR66	4.6	14.8	1.0
	N	B:ALA67	4.7	12.4	1.0
	N	B:THR69	4.7	15.8	1.0
	O	B:HOH535	4.7	9.9	1.0
	CA	B:ALA67	4.8	15.7	1.0
	C	B:ARG70	4.8	13.0	1.0
	CA	B:ARG70	4.9	11.2	1.0
	CA	B:THR69	4.9	11.8	1.0
	N	B:ARG70	4.9	9.6	1.0
	N	B:THR72	4.9	6.7	1.0
	CA	B:THR71	4.9	8.3	1.0

Caesium binding site 4 out of 4 in 7lt4

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Caesium Binding Sites List in 7lt4

Caesium binding site 4 out of 4 in the The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site

Mono view

Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 4 of The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'- Trifluoromethoxybenzenesulfonyl)-2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cs421 b:13.3 occ:0.45	O	B:DMS402	3.0	12.7	1.0
	O	B:PRO56	3.1	4.2	1.0
	O	B:GLY54	3.2	14.2	1.0
	O	B:HOH679	3.7	13.9	1.0
	O	B:HOH642	3.8	18.6	1.0
	C1	B:DMS402	4.1	11.4	1.0
	S	B:DMS402	4.2	15.1	1.0
	C	B:PRO56	4.3	4.3	1.0
	C	B:GLY54	4.3	12.0	1.0
	N	B:PRO56	4.6	7.1	1.0
	CD	B:PRO56	4.6	13.7	1.0
	C	B:ARG55	4.6	4.8	1.0
	O	B:ARG55	4.8	9.4	1.0
	C2	B:DMS402	4.9	14.1	1.0

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. The Aminoacrylate Form of the Beta-K167T Mutant Tryptophan Synthase at 1.80 Angstrom Resolution in Complex with N-(4'-Trifluoromethoxybenzenesulfonyl) -2-Amino-1-Ethylphosphate (F9F) at the Enzyme Alpha-Site and Cesium Ion at the Metal Coordination Site To Be Published.

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