Fluorine in PDB 6r3g: Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) E282Q Variant in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Alphafluoro-Cinnamic Acid (INT2)

Enzymatic activity of Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) E282Q Variant in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Alphafluoro-Cinnamic Acid (INT2)

All present enzymatic activity of Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) E282Q Variant in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Alphafluoro-Cinnamic Acid (INT2):
4.1.1.102;

Protein crystallography data

The structure of Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) E282Q Variant in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Alphafluoro-Cinnamic Acid (INT2), PDB code: 6r3g was solved by S.S.Bailey, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	64.81 / 1.13
*Space group*	P 2₁ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	96.132, 64.054, 87.748, 90.00, 90.00, 90.00
*R / R_free (%)*	12 / 13.9

Other elements in 6r3g:

The structure of Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) E282Q Variant in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Alphafluoro-Cinnamic Acid (INT2) also contains other interesting chemical elements:

Potassium	(K)	2 atoms
Manganese	(Mn)	1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) E282Q Variant in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Alphafluoro-Cinnamic Acid (INT2) (pdb code 6r3g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) E282Q Variant in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Alphafluoro-Cinnamic Acid (INT2), PDB code: 6r3g:

Fluorine binding site 1 out of 1 in 6r3g

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Fluorine Binding Sites List in 6r3g

Fluorine binding site 1 out of 1 in the Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) E282Q Variant in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Alphafluoro-Cinnamic Acid (INT2)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) E282Q Variant in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Alphafluoro-Cinnamic Acid (INT2) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F604 b:12.3 occ:1.00	F45	A:JQQ604	0.0	12.3	1.0
	C36	A:JQQ604	1.4	11.5	1.0
	C37	A:JQQ604	2.3	12.5	1.0
	C19	A:JQQ604	2.4	7.7	1.0
	N07	A:JQQ604	2.8	7.5	1.0
	C38	A:JQQ604	2.9	9.4	1.0
	C21	A:JQQ604	2.9	8.2	1.0
	C39	A:JQQ604	2.9	9.5	1.0
	C08	A:JQQ604	3.0	7.0	1.0
	CD1	A:ILE327	3.1	8.0	1.0
	C09	A:JQQ604	3.5	6.4	1.0
	C11	A:JQQ604	3.5	6.6	1.0
	C04	A:JQQ604	3.5	7.4	1.0
	N10	A:JQQ604	3.8	6.7	1.0
	C20	A:JQQ604	3.9	7.0	1.0
	C05	A:JQQ604	3.9	6.5	1.0
	SD	A:MET283	4.0	12.5	1.0
	CG2	A:THR323	4.1	8.6	1.0
	C40	A:JQQ604	4.2	10.7	1.0
	C14	A:JQQ604	4.3	6.5	1.0
	C12	A:JQQ604	4.4	6.6	1.0
	C42	A:JQQ604	4.4	10.1	1.0
	C03	A:JQQ604	4.4	7.0	1.0
	CG1	A:ILE327	4.5	7.5	1.0
	CB	A:THR323	4.5	7.8	1.0
	CB	A:MET283	4.6	14.0	1.0
	C18	A:JQQ604	4.6	6.1	1.0
	C13	A:JQQ604	4.7	6.4	1.0
	C22	A:JQQ604	4.8	7.8	1.0
	O24	A:JQQ604	4.9	7.7	1.0
	N06	A:JQQ604	4.9	6.9	1.0
	CG	A:MET283	5.0	19.8	1.0
	C23	A:JQQ604	5.0	7.6	1.0

Reference:

S.S.Bailey, K.A.P.Payne, A.Saaret, S.A.Marshall, I.Gostimskaya, I.Kosov, K.Fisher, S.Hay, D.Leys. Atomic Description of An Enzyme Reaction Dependent on Reversible 1,3-Dipolar Cycloaddition To Be Published.

Page generated: Fri Aug 2 01:06:18 2024

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