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Iron in PDB 5fvo: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-Methoxypropylamino)Pyridin-3-Yl) Ethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-Methoxypropylamino)Pyridin-3-Yl) Ethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-Methoxypropylamino)Pyridin-3-Yl) Ethyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-Methoxypropylamino)Pyridin-3-Yl) Ethyl)-4-Methylpyridin-2-Amine, PDB code: 5fvo was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	51.386 / 2.12
*Space group*	C 2 2 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	44.900, 108.200, 164.290, 90.00, 90.00, 90.00
*R / R_free (%)*	19.78 / 25.45

Other elements in 5fvo:

Zinc

(Zn)

1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-Methoxypropylamino)Pyridin-3-Yl) Ethyl)-4-Methylpyridin-2-Amine (pdb code 5fvo). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-Methoxypropylamino)Pyridin-3-Yl) Ethyl)-4-Methylpyridin-2-Amine, PDB code: 5fvo:

Iron binding site 1 out of 1 in 5fvo

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Iron Binding Sites List in 5fvo

Iron binding site 1 out of 1 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-Methoxypropylamino)Pyridin-3-Yl) Ethyl)-4-Methylpyridin-2-Amine

Mono view

Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-(3-Methoxypropylamino)Pyridin-3-Yl) Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Fe750 b:32.2 occ:1.00	FE	A:HEM750	0.0	32.2	1.0
	NC	A:HEM750	2.1	35.9	1.0
	ND	A:HEM750	2.1	24.8	1.0
	NB	A:HEM750	2.1	35.3	1.0
	NA	A:HEM750	2.2	35.7	1.0
	SG	A:CYS415	2.3	35.7	1.0
	C4C	A:HEM750	3.0	34.9	1.0
	C1D	A:HEM750	3.1	39.0	1.0
	C1B	A:HEM750	3.1	43.9	1.0
	C4D	A:HEM750	3.1	38.0	1.0
	C4B	A:HEM750	3.1	42.0	1.0
	C1C	A:HEM750	3.1	34.0	1.0
	C4A	A:HEM750	3.1	28.7	1.0
	C1A	A:HEM750	3.2	34.4	1.0
	CB	A:CYS415	3.3	42.7	1.0
	CHD	A:HEM750	3.4	32.6	1.0
	CHB	A:HEM750	3.4	27.2	1.0
	CHC	A:HEM750	3.5	35.2	1.0
	CHA	A:HEM750	3.5	43.4	1.0
	CA	A:CYS415	4.1	34.7	1.0
	C04	A:D8H800	4.2	37.1	1.0
	C03	A:D8H800	4.2	33.5	1.0
	C3C	A:HEM750	4.3	46.2	1.0
	NE1	A:TRP409	4.3	41.3	1.0
	C2D	A:HEM750	4.3	30.0	1.0
	C2B	A:HEM750	4.3	48.7	1.0
	C3B	A:HEM750	4.3	36.8	1.0
	C3D	A:HEM750	4.3	28.1	1.0
	C2C	A:HEM750	4.3	47.8	1.0
	C3A	A:HEM750	4.4	34.0	1.0
	C2A	A:HEM750	4.4	33.1	1.0
	C05	A:D8H800	4.4	42.3	1.0
	C02	A:D8H800	4.5	40.8	1.0
	C06	A:D8H800	4.6	42.9	1.0
	N01	A:D8H800	4.7	41.1	1.0
	C07	A:D8H800	4.7	36.6	1.0
	C	A:CYS415	4.8	31.8	1.0
	N	A:GLY417	4.8	35.8	1.0
	N	A:VAL416	4.9	30.6	1.0

Reference:

H.Wang, Y.Qin, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition By Optimization of the 2-Aminopyridine-Based Scaffold with A Pyridine Linker. J.Med.Chem. V. 59 4913 2016.
ISSN: ISSN 0022-2623
PubMed: 27050842
DOI: 10.1021/ACS.JMEDCHEM.6B00273

Page generated: Tue Aug 6 01:19:32 2024

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