Manganese in PDB 6r3n: Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Butynoic Acid (INT1')

Enzymatic activity of Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Butynoic Acid (INT1')

All present enzymatic activity of Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Butynoic Acid (INT1'):
4.1.1.102;

Protein crystallography data

The structure of Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Butynoic Acid (INT1'), PDB code: 6r3n 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)*	43.86 / 1.02
*Space group*	P 2₁ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	95.874, 63.892, 87.714, 90.00, 90.00, 90.00
*R / R_free (%)*	13.5 / 14.7

Other elements in 6r3n:

The structure of Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Butynoic Acid (INT1') also contains other interesting chemical elements:

Potassium

(K)

2 atoms

Manganese Binding Sites:

The binding sites of Manganese atom in the Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Butynoic Acid (INT1') (pdb code 6r3n). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total only one binding site of Manganese was determined in the Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Butynoic Acid (INT1'), PDB code: 6r3n:

Manganese binding site 1 out of 1 in 6r3n

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Manganese Binding Sites List in 6r3n

Manganese binding site 1 out of 1 in the Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Butynoic Acid (INT1')

Mono view

Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Aspergillus Niger Ferulic Acid Decarboxylase (Fdc) in Complex with the Covalent Adduct Formed Between Prfmn Cofactor and Butynoic Acid (INT1') within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mn603 b:7.7 occ:1.00	O9	A:BYN602	2.1	6.4	0.6
	OD1	A:ASN168	2.1	7.1	1.0
	OE2	A:GLU233	2.2	7.1	1.0
	O	A:HOH725	2.2	7.3	1.0
	O	A:HOH835	2.2	7.5	1.0
	ND1	A:HIS191	2.3	7.4	1.0
	O9	A:JRK601	2.3	8.0	0.4
	CG	A:ASN168	3.1	6.7	1.0
	CE1	A:HIS191	3.2	7.2	1.0
	CD	A:GLU233	3.2	7.0	1.0
	P1	A:BYN602	3.3	6.7	0.6
	CG	A:HIS191	3.4	6.8	1.0
	ND2	A:ASN168	3.4	7.2	1.0
	P1	A:JRK601	3.5	7.9	0.4
	OE1	A:GLU233	3.5	7.4	1.0
	O8	A:BYN602	3.6	7.2	0.6
	K	A:K604	3.6	7.0	1.0
	CB	A:HIS191	3.8	7.3	1.0
	O7	A:JRK601	3.8	8.1	0.4
	O10	A:BYN602	4.2	7.1	0.6
	O	A:ILE227	4.3	7.2	1.0
	CG1	A:ILE227	4.3	8.1	1.0
	NE2	A:HIS191	4.3	7.4	1.0
	CZ2	A:TRP166	4.4	8.8	1.0
	O8	A:JRK601	4.4	8.0	0.4
	O7	A:BYN602	4.4	7.0	0.6
	CB	A:ASN168	4.4	6.9	1.0
	CG	A:GLU233	4.5	7.2	1.0
	CD2	A:HIS191	4.5	7.8	1.0
	O	A:VAL231	4.5	8.5	1.0
	O	A:TRP169	4.6	6.7	1.0
	NE1	A:TRP166	4.6	8.6	1.0
	O6	A:JRK601	4.6	7.5	0.4
	O	A:PRO228	4.7	7.8	1.0
	CE2	A:TRP166	4.9	7.9	1.0
	CA	A:ASN168	5.0	6.9	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.

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