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Iron in PDB 4imw: Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Benzonitrile

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Benzonitrile

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Benzonitrile, PDB code: 4imw 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) 40.71 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.685, 111.393, 164.177, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 27.3

Other elements in 4imw:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)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 in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Benzonitrile (pdb code 4imw). 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 in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Benzonitrile, PDB code: 4imw:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4imw

Go back to Iron Binding Sites List in 4imw
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)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 in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:33.4
occ:1.00
FE A:HEM801 0.0 33.4 1.0
ND A:HEM801 1.9 31.1 1.0
NC A:HEM801 2.0 32.0 1.0
NA A:HEM801 2.1 32.4 1.0
NB A:HEM801 2.1 32.3 1.0
SG A:CYS415 2.3 35.9 1.0
C4D A:HEM801 2.9 36.3 1.0
C1D A:HEM801 3.0 33.6 1.0
C4C A:HEM801 3.0 30.3 1.0
C1C A:HEM801 3.1 34.2 1.0
C4A A:HEM801 3.1 30.4 1.0
C1A A:HEM801 3.1 36.1 1.0
C1B A:HEM801 3.1 32.9 1.0
C4B A:HEM801 3.1 34.4 1.0
CHD A:HEM801 3.3 35.5 1.0
CHA A:HEM801 3.4 35.2 1.0
CHB A:HEM801 3.4 32.6 1.0
CHC A:HEM801 3.5 36.3 1.0
CB A:CYS415 3.5 32.8 1.0
C04 A:1EV804 4.0 35.5 1.0
C03 A:1EV804 4.2 34.3 1.0
C05 A:1EV804 4.2 38.3 1.0
C3D A:HEM801 4.2 33.6 1.0
C2D A:HEM801 4.2 32.4 1.0
C3C A:HEM801 4.2 29.6 1.0
CA A:CYS415 4.3 32.5 1.0
C2C A:HEM801 4.3 33.1 1.0
C3A A:HEM801 4.3 33.5 1.0
C2A A:HEM801 4.3 39.3 1.0
C2B A:HEM801 4.4 35.0 1.0
C3B A:HEM801 4.4 35.6 1.0
C07 A:1EV804 4.4 32.1 1.0
C02 A:1EV804 4.5 37.4 1.0
C06 A:1EV804 4.5 44.1 1.0
NE1 A:TRP409 4.5 34.1 1.0
N01 A:1EV804 4.7 39.4 1.0

Iron binding site 2 out of 2 in 4imw

Go back to Iron Binding Sites List in 4imw
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)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 in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:32.5
occ:1.00
FE B:HEM801 0.0 32.5 1.0
NA B:HEM801 2.0 38.1 1.0
NB B:HEM801 2.0 37.5 1.0
NC B:HEM801 2.0 35.8 1.0
ND B:HEM801 2.1 34.6 1.0
SG B:CYS415 2.2 33.5 1.0
C1A B:HEM801 3.0 40.1 1.0
C4A B:HEM801 3.0 39.5 1.0
C4C B:HEM801 3.0 37.0 1.0
C4B B:HEM801 3.1 38.9 1.0
C1B B:HEM801 3.1 38.7 1.0
C4D B:HEM801 3.1 37.3 1.0
C1D B:HEM801 3.1 36.8 1.0
C1C B:HEM801 3.1 34.3 1.0
CHD B:HEM801 3.4 36.5 1.0
CB B:CYS415 3.4 28.3 1.0
CHA B:HEM801 3.4 39.9 1.0
CHB B:HEM801 3.4 38.9 1.0
CHC B:HEM801 3.5 38.3 1.0
C04 B:1EV802 4.0 37.5 1.0
C05 B:1EV802 4.1 38.2 1.0
C03 B:1EV802 4.2 36.6 1.0
C2A B:HEM801 4.2 40.5 1.0
C3A B:HEM801 4.2 40.2 1.0
C3C B:HEM801 4.3 36.2 1.0
C3B B:HEM801 4.3 37.1 1.0
CA B:CYS415 4.3 29.2 1.0
C2C B:HEM801 4.3 35.5 1.0
C2B B:HEM801 4.3 37.4 1.0
C3D B:HEM801 4.3 39.0 1.0
C2D B:HEM801 4.3 38.6 1.0
C06 B:1EV802 4.4 41.4 1.0
C02 B:1EV802 4.4 35.2 1.0
C07 B:1EV802 4.5 35.8 1.0
NE1 B:TRP409 4.5 31.5 1.0
N01 B:1EV802 4.5 34.9 1.0
N B:GLY417 4.9 34.1 1.0
C B:CYS415 5.0 30.6 1.0

Reference:

H.Huang, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Structure-Guided Design of Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 56 3024 2013.
ISSN: ISSN 0022-2623
PubMed: 23451760
DOI: 10.1021/JM4000984
Page generated: Sun Dec 13 15:37:41 2020

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