Fluorine in PDB 4hn4: Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site

Enzymatic activity of Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site

All present enzymatic activity of Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site:
4.2.1.20;

Protein crystallography data

The structure of Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site, PDB code: 4hn4 was solved by E.Hilario, D.Niks, M.F.Dunn, L.J.Mueller, L.Fan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	28.59 / 1.64
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	183.970, 59.720, 67.400, 90.00, 94.69, 90.00
*R / R_free (%)*	14.8 / 20

Other elements in 4hn4:

The structure of Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site also contains other interesting chemical elements:

Caesium

(Cs)

3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site (pdb code 4hn4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site, PDB code: 4hn4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4hn4

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Fluorine Binding Sites List in 4hn4

Fluorine binding site 1 out of 3 in the Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F301 b:20.4 occ:1.00	F9F	A:F9F301	0.0	20.4	1.0
	C8	A:F9F301	1.3	16.9	1.0
	F10	A:F9F301	2.1	21.2	1.0
	F11	A:F9F301	2.2	17.9	1.0
	O7	A:F9F301	2.2	17.5	1.0
	C1	A:F9F301	2.9	16.8	1.0
	C2	A:F9F301	2.9	19.2	1.0
	O	B:HOH871	3.3	18.1	1.0
	CA	A:ALA129	3.4	15.7	1.0
	CD2	A:LEU127	3.4	15.6	1.0
	O	A:ALA129	3.5	16.9	1.0
	CB	A:ALA129	3.5	19.0	1.0
	CD1	A:ILE153	3.6	23.5	1.0
	CG1	A:ILE153	3.8	21.2	1.0
	C	A:ALA129	3.9	14.3	1.0
	C6	A:F9F301	4.2	15.9	1.0
	C3	A:F9F301	4.3	17.8	1.0
	N	A:ALA129	4.5	16.3	1.0
	O	B:HOH726	4.5	15.8	0.9
	CG	A:LEU127	4.6	16.0	1.0
	O	A:HOH453	4.7	16.5	0.6
	CD1	A:LEU127	4.8	16.3	1.0
	O	A:HOH424	4.9	20.2	0.9
	O	A:HOH420	4.9	20.2	1.0
	O	A:VAL128	5.0	14.8	1.0

Fluorine binding site 2 out of 3 in 4hn4

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Fluorine Binding Sites List in 4hn4

Fluorine binding site 2 out of 3 in the Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F301 b:21.2 occ:1.00	F10	A:F9F301	0.0	21.2	1.0
	C8	A:F9F301	1.3	16.9	1.0
	F11	A:F9F301	2.1	17.9	1.0
	F9F	A:F9F301	2.1	20.4	1.0
	O7	A:F9F301	2.3	17.5	1.0
	C1	A:F9F301	2.9	16.8	1.0
	C2	A:F9F301	3.0	19.2	1.0
	O	A:HOH420	3.3	20.2	1.0
	O	B:HOH726	3.6	15.8	0.9
	CZ	A:PHE212	3.8	17.3	1.0
	CD1	A:ILE153	3.8	23.5	1.0
	CG1	A:ILE153	4.0	21.2	1.0
	CD1	A:LEU177	4.1	22.8	1.0
	O	B:HOH871	4.1	18.1	1.0
	CE1	A:PHE212	4.1	17.0	1.0
	C6	A:F9F301	4.2	15.9	1.0
	CG2	A:ILE153	4.2	22.7	1.0
	C3	A:F9F301	4.3	17.8	1.0
	CD2	A:LEU177	4.5	19.8	1.0
	CE2	A:PHE212	4.7	17.8	1.0
	CB	A:ILE153	4.7	18.6	1.0
	CG	A:LEU177	4.9	22.2	1.0
	O	A:ALA129	5.0	16.9	1.0

Fluorine binding site 3 out of 3 in 4hn4

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Fluorine Binding Sites List in 4hn4

Fluorine binding site 3 out of 3 in the Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tryptophan Synthase in Complex with Alpha Aminoacrylate E(A-A) Form and the F9 Inhibitor in the Alpha Site within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F301 b:17.9 occ:1.00	F11	A:F9F301	0.0	17.9	1.0
	C8	A:F9F301	1.3	16.9	1.0
	F10	A:F9F301	2.1	21.2	1.0
	F9F	A:F9F301	2.2	20.4	1.0
	O7	A:F9F301	2.2	17.5	1.0
	O	A:HOH420	3.2	20.2	1.0
	O	A:ALA129	3.2	16.9	1.0
	O	B:HOH871	3.2	18.1	1.0
	O	B:HOH726	3.4	15.8	0.9
	CB	B:PRO18	3.5	18.3	1.0
	C1	A:F9F301	3.5	16.8	1.0
	CB	A:ALA59	3.9	16.7	1.0
	CG	B:PRO18	4.0	17.6	1.0
	CB	A:ALA129	4.1	19.0	1.0
	C	A:ALA129	4.1	14.3	1.0
	O	A:HOH437	4.1	21.4	1.0
	CA	B:PRO18	4.1	16.9	1.0
	CA	A:ALA129	4.2	15.7	1.0
	C2	A:F9F301	4.2	19.2	1.0
	C6	A:F9F301	4.6	15.9	1.0
	CZ	A:PHE212	4.8	17.3	1.0
	CG1	A:ILE153	4.9	21.2	1.0
	N	B:GLN19	4.9	15.2	1.0
	C	B:PRO18	5.0	16.0	1.0

Reference:

D.Niks, E.Hilario, A.Dierkers, H.Ngo, D.Borchardt, T.J.Neubauer, L.Fan, L.J.Mueller, M.F.Dunn. Allostery and Substrate Channeling in the Tryptophan Synthase Bienzyme Complex: Evidence For Two Subunit Conformations and Four Quaternary States. Biochemistry V. 52 6396 2013.
ISSN: ISSN 0006-2960
PubMed: 23952479
DOI: 10.1021/BI400795E

Page generated: Sun Dec 13 12:03:48 2020

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