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

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[2-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-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-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-5-((Methylamino) Methyl)Benzonitrile, PDB code: 5unw 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) 38.91 / 2.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.461, 111.236, 163.336, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 25.3

Other elements in 5unw:

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

Iron binding site 1 out of 2 in 5unw

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

b:39.3
occ:1.00
 FE A:HEM801 0.0 39.3 1.0
ND A:HEM801 2.1 32.8 1.0
NB A:HEM801 2.1 35.9 1.0
NC A:HEM801 2.1 36.6 1.0
NA A:HEM801 2.2 44.6 1.0
SG A:CYS415 2.4 42.9 1.0
C1D A:HEM801 3.1 42.5 1.0
C4D A:HEM801 3.1 48.2 1.0
C4B A:HEM801 3.1 49.9 1.0
C1B A:HEM801 3.1 44.2 1.0
C1C A:HEM801 3.1 30.0 1.0
C4C A:HEM801 3.1 36.2 1.0
C4A A:HEM801 3.2 41.0 1.0
C1A A:HEM801 3.2 36.4 1.0
CB A:CYS415 3.2 46.5 1.0
CHD A:HEM801 3.4 43.5 1.0
CHC A:HEM801 3.4 38.7 1.0
CHB A:HEM801 3.5 39.5 1.0
CHA A:HEM801 3.5 42.5 1.0
C04 A:8F7803 3.9 48.0 1.0
C05 A:8F7803 3.9 47.5 1.0
CA A:CYS415 4.0 38.6 1.0
C03 A:8F7803 4.2 47.7 1.0
C11 A:8F7803 4.2 60.1 1.0
C06 A:8F7803 4.3 46.7 1.0
C10 A:8F7803 4.3 50.5 1.0
C3D A:HEM801 4.3 44.5 1.0
C2D A:HEM801 4.3 41.6 1.0
C2B A:HEM801 4.3 40.6 1.0
C3B A:HEM801 4.3 50.0 1.0
C2C A:HEM801 4.3 52.3 1.0
C3C A:HEM801 4.3 45.5 1.0
NE1 A:TRP409 4.4 49.0 1.0
C3A A:HEM801 4.4 45.4 1.0
C2A A:HEM801 4.4 49.8 1.0
C02 A:8F7803 4.6 44.6 1.0
N01 A:8F7803 4.6 44.2 1.0
N A:GLY417 4.7 45.2 1.0
C A:CYS415 4.7 41.5 1.0
N A:VAL416 4.8 44.2 1.0
C07 A:8F7803 4.9 44.7 1.0
C09 A:8F7803 5.0 46.1 1.0

Iron binding site 2 out of 2 in 5unw

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

b:34.8
occ:1.00
 FE B:HEM801 0.0 34.8 1.0
ND B:HEM801 2.1 32.1 1.0
NB B:HEM801 2.1 44.4 1.0
NC B:HEM801 2.1 50.6 1.0
NA B:HEM801 2.1 47.4 1.0
SG B:CYS415 2.3 38.2 1.0
C1D B:HEM801 3.1 45.2 1.0
C4B B:HEM801 3.1 51.4 1.0
C1B B:HEM801 3.1 50.8 1.0
C4D B:HEM801 3.1 45.3 1.0
C4C B:HEM801 3.1 48.3 1.0
C1C B:HEM801 3.1 45.4 1.0
C4A B:HEM801 3.1 35.2 1.0
C1A B:HEM801 3.2 49.9 1.0
CB B:CYS415 3.4 39.6 1.0
CHC B:HEM801 3.4 42.4 1.0
CHD B:HEM801 3.4 48.5 1.0
CHB B:HEM801 3.5 41.9 1.0
CHA B:HEM801 3.5 45.5 1.0
C05 B:8F7803 3.9 50.0 1.0
C04 B:8F7803 3.9 51.4 1.0
CA B:CYS415 4.2 36.8 1.0
C06 B:8F7803 4.2 52.5 1.0
C03 B:8F7803 4.2 44.4 1.0
C10 B:8F7803 4.2 53.6 1.0
C2B B:HEM801 4.3 53.1 1.0
C3B B:HEM801 4.3 53.0 1.0
C11 B:8F7803 4.3 56.2 1.0
C2D B:HEM801 4.3 42.2 1.0
C3D B:HEM801 4.3 41.4 1.0
C3C B:HEM801 4.4 51.3 1.0
C2C B:HEM801 4.4 46.8 1.0
C3A B:HEM801 4.4 47.3 1.0
C2A B:HEM801 4.4 54.2 1.0
NE1 B:TRP409 4.4 38.2 1.0
C02 B:8F7803 4.6 40.8 1.0
N01 B:8F7803 4.6 40.7 1.0
N B:GLY417 4.8 41.7 1.0
C07 B:8F7803 4.8 43.1 1.0
C09 B:8F7803 4.9 43.9 1.0
C B:CYS415 4.9 32.9 1.0
N B:VAL416 5.0 37.0 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 09:54:50 2024

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