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Iron in PDB 5uo7: Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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 (S)-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 (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile, PDB code: 5uo7 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) 39.21 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.307, 124.814, 165.190, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 23.9

Other elements in 5uo7:

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile (pdb code 5uo7). 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 (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile, PDB code: 5uo7:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5uo7

Go back to Iron Binding Sites List in 5uo7
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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:38.0
occ:1.00
 FE A:HEM801 0.0 38.0 1.0
NB A:HEM801 2.0 33.2 1.0
ND A:HEM801 2.1 33.3 1.0
NA A:HEM801 2.1 47.0 1.0
NC A:HEM801 2.1 34.1 1.0
SG A:CYS420 2.4 38.0 1.0
C4B A:HEM801 3.0 40.2 1.0
C4D A:HEM801 3.0 37.9 1.0
C1B A:HEM801 3.1 47.2 1.0
C1D A:HEM801 3.1 45.2 1.0
C1A A:HEM801 3.1 43.9 1.0
C1C A:HEM801 3.1 34.1 1.0
C4C A:HEM801 3.1 33.6 1.0
C4A A:HEM801 3.1 37.7 1.0
CB A:CYS420 3.3 36.7 1.0
CHA A:HEM801 3.4 40.8 1.0
CHC A:HEM801 3.4 30.9 1.0
CHD A:HEM801 3.5 40.0 1.0
CHB A:HEM801 3.5 42.9 1.0
C05 A:8FD803 3.9 48.7 1.0
C04 A:8FD803 4.0 45.5 1.0
CA A:CYS420 4.1 34.7 1.0
C10 A:8FD803 4.2 42.1 1.0
C06 A:8FD803 4.3 44.3 1.0
C3B A:HEM801 4.3 40.8 1.0
C2B A:HEM801 4.3 40.4 1.0
C3D A:HEM801 4.3 40.1 1.0
C2D A:HEM801 4.3 37.2 1.0
C2A A:HEM801 4.3 44.8 1.0
C3C A:HEM801 4.3 37.6 1.0
C2C A:HEM801 4.3 40.5 1.0
C3A A:HEM801 4.4 43.0 1.0
C03 A:8FD803 4.4 39.2 1.0
NE1 A:TRP414 4.4 38.2 1.0
C11 A:8FD803 4.5 44.7 1.0
N01 A:8FD803 4.6 39.0 1.0
C02 A:8FD803 4.6 35.5 1.0
N A:GLY422 4.8 40.3 1.0
C09 A:8FD803 4.8 42.3 1.0
C A:CYS420 4.8 39.5 1.0
C07 A:8FD803 4.8 54.5 1.0
N A:VAL421 4.9 34.1 1.0

Iron binding site 2 out of 2 in 5uo7

Go back to Iron Binding Sites List in 5uo7
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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:Fe802

b:38.0
occ:1.00
 FE B:HEM802 0.0 38.0 1.0
NB B:HEM802 2.1 36.7 1.0
NC B:HEM802 2.1 44.4 1.0
ND B:HEM802 2.1 40.7 1.0
NA B:HEM802 2.2 50.5 1.0
SG B:CYS420 2.4 40.0 1.0
C1C B:HEM802 3.0 42.7 1.0
C4B B:HEM802 3.0 50.9 1.0
C4D B:HEM802 3.1 44.1 1.0
C1D B:HEM802 3.1 45.9 1.0
C4C B:HEM802 3.1 43.6 1.0
C1B B:HEM802 3.1 44.6 1.0
C1A B:HEM802 3.1 44.3 1.0
C4A B:HEM802 3.2 46.7 1.0
CB B:CYS420 3.3 34.6 1.0
CHC B:HEM802 3.4 47.8 1.0
CHD B:HEM802 3.5 40.9 1.0
CHA B:HEM802 3.5 43.6 1.0
CHB B:HEM802 3.6 44.4 1.0
C05 B:8FD804 3.9 42.6 1.0
C04 B:8FD804 3.9 47.5 1.0
CA B:CYS420 4.1 37.6 1.0
C06 B:8FD804 4.1 49.0 1.0
C10 B:8FD804 4.2 44.3 1.0
C2C B:HEM802 4.3 51.3 1.0
C3D B:HEM802 4.3 49.6 1.0
C2D B:HEM802 4.3 48.8 1.0
C3C B:HEM802 4.3 49.9 1.0
C3B B:HEM802 4.3 48.0 1.0
C2B B:HEM802 4.3 38.3 1.0
C11 B:8FD804 4.3 55.0 1.0
C03 B:8FD804 4.4 45.2 1.0
C2A B:HEM802 4.4 50.1 1.0
C3A B:HEM802 4.4 47.9 1.0
NE1 B:TRP414 4.5 45.9 1.0
N01 B:8FD804 4.6 41.4 1.0
C02 B:8FD804 4.7 45.8 1.0
C07 B:8FD804 4.7 50.1 1.0
N B:GLY422 4.8 35.5 1.0
C09 B:8FD804 4.8 53.5 1.0
C B:CYS420 4.8 42.0 1.0
N B:VAL421 5.0 42.4 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 01:55:57 2025

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