Chlorine in PDB 7kh6: 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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: 7kh6 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)*	36.81 / 1.45
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	182.516, 58.931, 67.555, 90, 94.88, 90
*R / R_free (%)*	15.8 / 20.1

Other elements in 7kh6:

The structure of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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:

Fluorine	(F)	3 atoms
Caesium	(Cs)	4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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 7kh6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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: 7kh6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7kh6

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Chlorine Binding Sites List in 7kh6

Chlorine binding site 1 out of 3 in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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 Chlorine with other atoms in the Cl binding site number 1 of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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
A:Cl310 b:32.7 occ:1.00	O	A:HOH502	2.9	67.5	1.0
	O	A:ALA167	3.1	22.6	1.0
	O	A:GLY170	3.2	26.0	1.0
	O	A:HOH496	3.2	43.2	1.0
	O	A:HIS204	3.6	22.6	1.0
	O	A:HOH560	3.9	41.5	0.5
	N	A:ALA206	4.1	16.9	1.0
	CD	A:ARG171	4.3	26.4	1.0
	O	A:SER168	4.3	28.8	0.7
	C	A:ALA167	4.3	20.0	1.0
	NH2	A:ARG171	4.3	34.1	1.0
	C	A:GLY170	4.3	20.8	1.0
	C	A:ALA205	4.4	17.2	1.0
	CA	A:ALA205	4.5	18.6	1.0
	C	A:HIS204	4.6	22.5	1.0
	O	A:SER168	4.7	24.8	0.3
	NE	A:ARG171	4.8	34.5	1.0
	C	A:SER168	4.8	23.9	0.7
	CZ	A:ARG171	4.9	32.8	1.0
	CA	A:ALA206	4.9	17.4	1.0
	C	A:SER168	4.9	23.1	0.3
	CB	A:ALA206	4.9	17.3	1.0

Chlorine binding site 2 out of 3 in 7kh6

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Chlorine Binding Sites List in 7kh6

Chlorine binding site 2 out of 3 in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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 Chlorine with other atoms in the Cl binding site number 2 of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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:Cl415 b:67.2 occ:1.00	O	B:HOH899	4.3	47.0	1.0
	O	B:HOH979	4.4	43.2	1.0
	O	B:HOH905	4.5	30.1	1.0
	O	B:HOH968	4.7	31.0	1.0
	O	B:HOH849	4.8	22.9	1.0
	O	B:HOH956	4.8	24.5	1.0
	O	B:HOH940	4.9	51.6	1.0
	O	B:HOH668	4.9	18.1	1.0
	O	B:HOH532	4.9	24.4	1.0

Chlorine binding site 3 out of 3 in 7kh6

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Chlorine Binding Sites List in 7kh6

Chlorine binding site 3 out of 3 in the 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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 Chlorine with other atoms in the Cl binding site number 3 of 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophansynthase 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:Cl416 b:54.8 occ:1.00	O	B:HOH831	2.4	38.0	1.0
	O	B:HOH771	2.8	49.8	1.0
	N	B:GLU369	3.1	13.4	0.4
	N	B:GLU369	3.1	14.3	0.6
	O	B:HOH802	3.1	49.4	1.0
	CB	B:GLU369	3.4	16.9	0.4
	CB	B:GLU369	3.6	20.4	0.6
	CA	B:GLU369	3.8	14.3	0.4
	CA	B:GLU369	3.8	15.3	0.6
	C	B:LYS368	4.0	12.9	1.0
	CA	B:LYS368	4.0	12.8	1.0
	O	B:GLU367	4.2	17.1	0.6
	O	B:GLU367	4.2	14.1	0.5
	O	B:GLU369	4.3	15.0	0.4
	O	B:GLU369	4.3	17.8	0.6
	NH1	B:ARG70	4.6	27.4	0.6
	C	B:GLU369	4.6	14.5	0.4
	C	B:GLU369	4.6	15.9	0.6
	CG	B:LYS368	4.6	13.6	1.0
	CG	B:GLU369	4.8	21.9	0.4
	CB	B:LYS368	4.9	12.6	1.0
	O	B:HOH541	5.0	38.6	1.0
	CZ	B:ARG70	5.0	25.5	0.6

Reference:

E.Hilario, M.F.Dunn, L.J.Mueller. 1.45 Angstrom Resolution Internal Aldimine Crystal Structure of the Beta-Q114A Mutant of Tryptophan Synthase 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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