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Iron in PDB 5uo3: Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile

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

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

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile, PDB code: 5uo3 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) 57.75 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.350, 123.331, 164.630, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 22.8

Other elements in 5uo3:

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile (pdb code 5uo3). 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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile, PDB code: 5uo3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5uo3

Go back to Iron Binding Sites List in 5uo3
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:25.3
occ:1.00
 FE A:HEM801 0.0 25.3 1.0
NA A:HEM801 2.1 27.3 1.0
NC A:HEM801 2.1 24.5 1.0
ND A:HEM801 2.1 18.8 1.0
NB A:HEM801 2.1 18.0 1.0
SG A:CYS420 2.4 26.4 1.0
C4C A:HEM801 3.1 25.4 1.0
C4A A:HEM801 3.1 32.1 1.0
C1D A:HEM801 3.1 25.6 1.0
C1B A:HEM801 3.1 26.8 1.0
C1A A:HEM801 3.1 25.3 1.0
C1C A:HEM801 3.1 21.8 1.0
C4D A:HEM801 3.1 28.3 1.0
C4B A:HEM801 3.1 24.5 1.0
CB A:CYS420 3.3 18.6 1.0
CHD A:HEM801 3.4 29.3 1.0
CHB A:HEM801 3.4 29.0 1.0
CHA A:HEM801 3.5 22.3 1.0
CHC A:HEM801 3.5 21.0 1.0
C05 A:8EY803 3.9 21.7 1.0
C04 A:8EY803 4.0 20.8 1.0
CA A:CYS420 4.1 23.2 1.0
C10 A:8EY803 4.2 24.4 1.0
C06 A:8EY803 4.3 23.8 1.0
C3A A:HEM801 4.3 31.7 1.0
C2A A:HEM801 4.3 29.9 1.0
C3C A:HEM801 4.3 21.7 1.0
C2B A:HEM801 4.3 24.4 1.0
C2C A:HEM801 4.3 24.2 1.0
C03 A:8EY803 4.3 20.9 1.0
C2D A:HEM801 4.3 22.2 1.0
C3B A:HEM801 4.4 17.9 1.0
C3D A:HEM801 4.4 28.3 1.0
NE1 A:TRP414 4.4 23.5 1.0
N01 A:8EY803 4.5 17.9 1.0
C11 A:8EY803 4.5 23.6 1.0
C02 A:8EY803 4.6 19.4 1.0
C09 A:8EY803 4.7 25.7 1.0
C07 A:8EY803 4.8 33.0 1.0
N A:GLY422 4.8 24.6 1.0
C A:CYS420 4.9 25.3 1.0

Iron binding site 2 out of 2 in 5uo3

Go back to Iron Binding Sites List in 5uo3
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe802

b:25.5
occ:1.00
 FE B:HEM802 0.0 25.5 1.0
NA B:HEM802 2.1 34.2 1.0
NB B:HEM802 2.1 28.5 1.0
NC B:HEM802 2.1 30.1 1.0
ND B:HEM802 2.1 28.1 1.0
SG B:CYS420 2.4 27.4 1.0
C4D B:HEM802 3.1 31.3 1.0
C1A B:HEM802 3.1 30.2 1.0
C1C B:HEM802 3.1 28.2 1.0
C4B B:HEM802 3.1 30.0 1.0
C1B B:HEM802 3.1 29.9 1.0
C4A B:HEM802 3.1 32.9 1.0
C4C B:HEM802 3.1 29.1 1.0
C1D B:HEM802 3.2 33.1 1.0
CB B:CYS420 3.4 26.3 1.0
CHA B:HEM802 3.4 25.0 1.0
CHC B:HEM802 3.4 29.6 1.0
CHB B:HEM802 3.5 29.6 1.0
CHD B:HEM802 3.5 33.3 1.0
C05 B:8EY804 3.8 34.0 1.0
C04 B:8EY804 3.9 32.9 1.0
C10 B:8EY804 4.0 33.3 1.0
C06 B:8EY804 4.1 39.9 1.0
CA B:CYS420 4.2 24.1 1.0
C03 B:8EY804 4.2 30.0 1.0
C2A B:HEM802 4.3 37.9 1.0
C3D B:HEM802 4.3 38.6 1.0
C2B B:HEM802 4.3 30.5 1.0
C3A B:HEM802 4.3 34.9 1.0
C2C B:HEM802 4.3 37.4 1.0
C3B B:HEM802 4.3 31.7 1.0
N01 B:8EY804 4.3 32.4 1.0
C3C B:HEM802 4.3 33.6 1.0
C2D B:HEM802 4.4 34.4 1.0
C11 B:8EY804 4.4 31.9 1.0
C02 B:8EY804 4.4 29.9 1.0
NE1 B:TRP414 4.5 25.0 1.0
C09 B:8EY804 4.6 39.4 1.0
C07 B:8EY804 4.7 40.0 1.0
N B:GLY422 4.9 25.8 1.0
C08 B:8EY804 4.9 43.0 1.0
C B:CYS420 4.9 21.4 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: Tue Aug 6 09:57:08 2024

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