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Iron in PDB 5uo6: Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile, PDB code: 5uo6 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) 69.47 / 1.96
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.970, 124.701, 167.320, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 24.5

Other elements in 5uo6:

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile (pdb code 5uo6). 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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile, PDB code: 5uo6:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5uo6

Go back to Iron Binding Sites List in 5uo6
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:29.9
occ:1.00
 FE A:HEM801 0.0 29.9 1.0
NB A:HEM801 2.0 19.7 1.0
ND A:HEM801 2.0 24.6 1.0
NA A:HEM801 2.1 29.2 1.0
NC A:HEM801 2.2 22.0 1.0
SG A:CYS420 2.4 31.7 1.0
C4D A:HEM801 3.0 30.5 1.0
C4B A:HEM801 3.0 27.4 1.0
C1B A:HEM801 3.1 30.3 1.0
C1A A:HEM801 3.1 27.7 1.0
C1D A:HEM801 3.1 36.5 1.0
C4A A:HEM801 3.1 27.6 1.0
C1C A:HEM801 3.2 23.4 1.0
C4C A:HEM801 3.2 23.4 1.0
CB A:CYS420 3.4 26.0 1.0
CHA A:HEM801 3.4 27.7 1.0
CHC A:HEM801 3.4 26.1 1.0
CHB A:HEM801 3.5 32.3 1.0
CHD A:HEM801 3.5 28.5 1.0
C04 A:M4R803 3.9 32.6 1.0
C05 A:M4R803 3.9 35.7 1.0
CA A:CYS420 4.2 29.1 1.0
C06 A:M4R803 4.2 34.5 1.0
C11 A:M4R803 4.2 36.3 1.0
C03 A:M4R803 4.2 31.2 1.0
C3B A:HEM801 4.3 25.4 1.0
C2B A:HEM801 4.3 28.2 1.0
C10 A:M4R803 4.3 32.5 1.0
C3D A:HEM801 4.3 29.8 1.0
C2D A:HEM801 4.3 26.2 1.0
C2A A:HEM801 4.3 34.8 1.0
C3A A:HEM801 4.3 34.2 1.0
C3C A:HEM801 4.4 21.2 1.0
C2C A:HEM801 4.4 26.8 1.0
NE1 A:TRP414 4.5 31.1 1.0
C02 A:M4R803 4.6 30.0 1.0
N01 A:M4R803 4.6 34.8 1.0
C07 A:M4R803 4.8 44.5 1.0
C09 A:M4R803 4.9 43.4 1.0
C A:CYS420 4.9 29.8 1.0
N A:GLY422 4.9 34.6 1.0

Iron binding site 2 out of 2 in 5uo6

Go back to Iron Binding Sites List in 5uo6
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:32.4
occ:1.00
 FE B:HEM801 0.0 32.4 1.0
NB B:HEM801 2.1 32.5 1.0
NA B:HEM801 2.1 40.5 1.0
NC B:HEM801 2.1 28.2 1.0
ND B:HEM801 2.1 28.8 1.0
SG B:CYS420 2.4 37.8 1.0
C4B B:HEM801 3.1 36.7 1.0
C1A B:HEM801 3.1 31.2 1.0
C1C B:HEM801 3.1 31.3 1.0
C4D B:HEM801 3.1 38.9 1.0
C1B B:HEM801 3.1 38.8 1.0
C4A B:HEM801 3.1 32.4 1.0
C1D B:HEM801 3.2 38.5 1.0
C4C B:HEM801 3.2 29.7 1.0
CB B:CYS420 3.3 26.5 1.0
CHC B:HEM801 3.4 30.5 1.0
CHA B:HEM801 3.4 28.9 1.0
CHB B:HEM801 3.5 29.9 1.0
CHD B:HEM801 3.5 31.6 1.0
C04 B:M4R803 3.9 32.8 1.0
C05 B:M4R803 3.9 28.6 1.0
CA B:CYS420 4.2 30.4 1.0
C03 B:M4R803 4.2 35.9 1.0
C10 B:M4R803 4.3 38.4 1.0
C06 B:M4R803 4.3 33.2 1.0
C3B B:HEM801 4.3 39.4 1.0
C2B B:HEM801 4.3 36.5 1.0
C11 B:M4R803 4.3 43.7 1.0
C2A B:HEM801 4.3 38.3 1.0
C3A B:HEM801 4.3 37.1 1.0
C3D B:HEM801 4.3 36.3 1.0
C2C B:HEM801 4.4 31.1 1.0
C2D B:HEM801 4.4 28.1 1.0
C3C B:HEM801 4.4 28.6 1.0
NE1 B:TRP414 4.4 34.5 1.0
C02 B:M4R803 4.5 34.4 1.0
N01 B:M4R803 4.6 40.3 1.0
C B:CYS420 4.9 35.0 1.0
C09 B:M4R803 4.9 48.0 1.0
N B:GLY422 4.9 33.8 1.0
C07 B:M4R803 4.9 39.4 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Nitrile in the Hole: Discovery of A Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem. V. 60 3958 2017.
ISSN: ISSN 1520-4804
PubMed: 28422508
DOI: 10.1021/ACS.JMEDCHEM.7B00259
Page generated: Wed Aug 6 01:55:43 2025

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