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Iron in PDB 5fw0: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-((2-Methoxyethyl)(Methyl)Amino) 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-((2-Methoxyethyl)(Methyl)Amino) 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-((2-Methoxyethyl)(Methyl)Amino) 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-((2-Methoxyethyl)(Methyl)Amino) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 5fw0 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) 66.131 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.100, 111.220, 164.500, 90.00, 90.00, 90.00
R / Rfree (%) 19.06 / 22.45

Other elements in 5fw0:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-((2-Methoxyethyl)(Methyl)Amino) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

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-((2-Methoxyethyl)(Methyl)Amino) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine (pdb code 5fw0). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-((2-Methoxyethyl)(Methyl)Amino) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 5fw0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5fw0

Go back to Iron Binding Sites List in 5fw0
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-((2-Methoxyethyl)(Methyl)Amino) 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-((2-Methoxyethyl)(Methyl)Amino) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:24.4
occ:1.00
 FE A:HEM750 0.0 24.4 1.0
NC A:HEM750 2.1 22.5 1.0
ND A:HEM750 2.1 23.4 1.0
NB A:HEM750 2.1 29.9 1.0
NA A:HEM750 2.1 28.4 1.0
SG A:CYS415 2.5 26.9 1.0
C4C A:HEM750 3.1 25.5 1.0
C1C A:HEM750 3.1 22.3 1.0
C1D A:HEM750 3.1 25.7 1.0
C4D A:HEM750 3.1 28.5 1.0
C1B A:HEM750 3.1 30.5 1.0
C4A A:HEM750 3.1 30.3 1.0
C1A A:HEM750 3.1 25.4 1.0
C4B A:HEM750 3.1 32.0 1.0
CB A:CYS415 3.4 22.1 1.0
CHD A:HEM750 3.4 25.2 1.0
CHC A:HEM750 3.5 24.6 1.0
CHB A:HEM750 3.5 26.5 1.0
CHA A:HEM750 3.5 24.4 1.0
C04 A:W30800 4.1 26.4 1.0
CA A:CYS415 4.2 23.1 1.0
C03 A:W30800 4.2 28.9 1.0
C3C A:HEM750 4.3 24.4 1.0
C2C A:HEM750 4.3 24.1 1.0
C3D A:HEM750 4.3 28.9 1.0
C2D A:HEM750 4.3 23.7 1.0
C2B A:HEM750 4.3 28.2 1.0
C05 A:W30800 4.3 28.6 1.0
C2A A:HEM750 4.3 30.6 1.0
C3B A:HEM750 4.3 29.9 1.0
C3A A:HEM750 4.3 29.2 1.0
NE1 A:TRP409 4.5 25.9 1.0
C07 A:W30800 4.5 25.9 1.0
C02 A:W30800 4.5 30.2 1.0
C06 A:W30800 4.7 33.3 1.0
N01 A:W30800 4.8 26.7 1.0
N A:GLY417 4.9 27.0 1.0
C A:CYS415 4.9 22.1 1.0

Iron binding site 2 out of 2 in 5fw0

Go back to Iron Binding Sites List in 5fw0
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-((2-Methoxyethyl)(Methyl)Amino) 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 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(2-(5-((2-Methoxyethyl)(Methyl)Amino) Pyridin-3-Yl)Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:24.6
occ:1.00
 FE B:HEM750 0.0 24.6 1.0
NB B:HEM750 2.1 22.9 1.0
NA B:HEM750 2.1 23.1 1.0
ND B:HEM750 2.1 22.3 1.0
NC B:HEM750 2.1 21.8 1.0
SG B:CYS415 2.5 22.9 1.0
C4D B:HEM750 3.1 26.2 1.0
C1B B:HEM750 3.1 22.9 1.0
C4A B:HEM750 3.1 23.5 1.0
C1A B:HEM750 3.1 27.9 1.0
C1D B:HEM750 3.1 23.0 1.0
C4B B:HEM750 3.1 28.1 1.0
C4C B:HEM750 3.1 21.1 1.0
C1C B:HEM750 3.1 24.6 1.0
CB B:CYS415 3.4 20.0 1.0
CHB B:HEM750 3.4 23.1 1.0
CHA B:HEM750 3.4 27.4 1.0
CHD B:HEM750 3.5 23.7 1.0
CHC B:HEM750 3.5 31.2 1.0
C04 B:W30800 4.1 30.1 1.0
C03 B:W30800 4.2 23.7 1.0
CA B:CYS415 4.2 18.0 1.0
C05 B:W30800 4.3 33.9 1.0
C2B B:HEM750 4.3 26.4 1.0
C3D B:HEM750 4.3 26.1 1.0
C3A B:HEM750 4.3 25.8 1.0
C3B B:HEM750 4.3 30.1 1.0
C2A B:HEM750 4.3 29.6 1.0
C2D B:HEM750 4.3 24.4 1.0
C3C B:HEM750 4.4 22.6 1.0
C2C B:HEM750 4.4 19.2 1.0
C07 B:W30800 4.4 28.6 1.0
NE1 B:TRP409 4.4 25.1 1.0
C02 B:W30800 4.5 28.2 1.0
C06 B:W30800 4.6 40.0 1.0
N01 B:W30800 4.7 26.6 1.0
N B:GLY417 4.9 26.9 1.0
C B:CYS415 4.9 22.7 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 01:23:28 2024

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