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Iron in PDB 5unu: Structure of Rat 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 Rat 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 Rat 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-((Methylamino) Methyl)Benzonitrile, PDB code: 5unu 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) 49.47 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.880, 111.540, 164.299, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 24.8

Other elements in 5unu:

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

Iron binding site 1 out of 2 in 5unu

Go back to Iron Binding Sites List in 5unu
Iron binding site 1 out of 2 in the Structure of Rat 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 Rat 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:34.7
occ:1.00
 FE A:HEM801 0.0 34.7 1.0
NB A:HEM801 2.1 35.8 1.0
ND A:HEM801 2.1 27.7 1.0
NC A:HEM801 2.1 32.3 1.0
NA A:HEM801 2.1 41.8 1.0
SG A:CYS415 2.3 40.1 1.0
C1B A:HEM801 3.0 39.0 1.0
C4A A:HEM801 3.1 35.8 1.0
C1D A:HEM801 3.1 38.0 1.0
C4B A:HEM801 3.1 41.8 1.0
C4C A:HEM801 3.1 34.4 1.0
C1C A:HEM801 3.1 30.1 1.0
C4D A:HEM801 3.1 40.9 1.0
C1A A:HEM801 3.2 32.8 1.0
CB A:CYS415 3.3 38.4 1.0
CHB A:HEM801 3.4 35.6 1.0
CHD A:HEM801 3.4 34.5 1.0
CHC A:HEM801 3.5 40.0 1.0
CHA A:HEM801 3.5 32.5 1.0
C05 A:8EY804 3.8 34.8 1.0
C04 A:8EY804 3.9 44.3 1.0
C10 A:8EY804 4.1 40.1 1.0
CA A:CYS415 4.1 34.7 1.0
C06 A:8EY804 4.2 40.0 1.0
C03 A:8EY804 4.3 41.8 1.0
C2B A:HEM801 4.3 33.0 1.0
C3B A:HEM801 4.3 39.5 1.0
C2D A:HEM801 4.3 37.9 1.0
C3A A:HEM801 4.3 40.5 1.0
C3D A:HEM801 4.3 39.5 1.0
C3C A:HEM801 4.3 37.1 1.0
C2C A:HEM801 4.4 44.2 1.0
C2A A:HEM801 4.4 38.6 1.0
N01 A:8EY804 4.4 35.4 1.0
NE1 A:TRP409 4.5 41.6 1.0
C11 A:8EY804 4.5 49.8 1.0
C02 A:8EY804 4.5 36.4 1.0
C09 A:8EY804 4.7 44.0 1.0
N A:GLY417 4.7 38.3 1.0
C07 A:8EY804 4.8 43.2 1.0
C A:CYS415 4.8 36.5 1.0
N A:VAL416 4.9 37.5 1.0

Iron binding site 2 out of 2 in 5unu

Go back to Iron Binding Sites List in 5unu
Iron binding site 2 out of 2 in the Structure of Rat 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 Rat 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:Fe801

b:33.9
occ:1.00
 FE B:HEM801 0.0 33.9 1.0
ND B:HEM801 2.1 33.2 1.0
NB B:HEM801 2.1 35.2 1.0
NA B:HEM801 2.1 33.7 1.0
NC B:HEM801 2.2 34.9 1.0
SG B:CYS415 2.3 33.0 1.0
C1D B:HEM801 3.0 42.2 1.0
C4D B:HEM801 3.1 38.6 1.0
C1B B:HEM801 3.1 43.9 1.0
C4B B:HEM801 3.1 41.5 1.0
C4A B:HEM801 3.1 32.3 1.0
C1C B:HEM801 3.1 29.1 1.0
C1A B:HEM801 3.1 45.3 1.0
C4C B:HEM801 3.1 39.8 1.0
CB B:CYS415 3.4 31.2 1.0
CHD B:HEM801 3.4 45.1 1.0
CHB B:HEM801 3.5 37.8 1.0
CHC B:HEM801 3.5 37.0 1.0
CHA B:HEM801 3.5 39.9 1.0
C05 B:8EY803 3.9 37.6 1.0
C04 B:8EY803 4.1 38.7 1.0
C10 B:8EY803 4.1 40.3 1.0
CA B:CYS415 4.2 37.9 1.0
C06 B:8EY803 4.2 40.4 1.0
C2D B:HEM801 4.3 33.3 1.0
C3D B:HEM801 4.3 35.6 1.0
C2B B:HEM801 4.3 44.3 1.0
C3B B:HEM801 4.3 44.3 1.0
NE1 B:TRP409 4.4 32.4 1.0
C3A B:HEM801 4.4 41.9 1.0
C2A B:HEM801 4.4 51.0 1.0
C2C B:HEM801 4.4 35.2 1.0
C3C B:HEM801 4.4 34.8 1.0
C03 B:8EY803 4.5 34.6 1.0
N01 B:8EY803 4.5 37.1 1.0
C11 B:8EY803 4.6 38.6 1.0
C09 B:8EY803 4.6 44.9 1.0
C02 B:8EY803 4.7 35.5 1.0
C07 B:8EY803 4.7 47.7 1.0
N B:GLY417 4.8 44.5 1.0
C B:CYS415 4.8 35.1 1.0
C08 B:8EY803 4.9 44.9 1.0
N B:VAL416 4.9 31.6 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 09:54:13 2024

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