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Iron in PDB 4jsg: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((3-(3-Aminopropoxy)Phenoxy)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((3-(3-Aminopropoxy)Phenoxy)Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((3-(3-Aminopropoxy)Phenoxy)Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((3-(3-Aminopropoxy)Phenoxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4jsg 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) 33.80 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.249, 111.179, 164.178, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 22.6

Other elements in 4jsg:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((3-(3-Aminopropoxy)Phenoxy)Methyl)-4-Methylpyridin-2-Amine 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 6-((3-(3-Aminopropoxy)Phenoxy)Methyl)-4-Methylpyridin-2-Amine (pdb code 4jsg). 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 6-((3-(3-Aminopropoxy)Phenoxy)Methyl)-4-Methylpyridin-2-Amine, PDB code: 4jsg:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4jsg

Go back to Iron Binding Sites List in 4jsg
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((3-(3-Aminopropoxy)Phenoxy)Methyl)-4-Methylpyridin-2-Amine


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 6-((3-(3-Aminopropoxy)Phenoxy)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:29.2
occ:1.00
 FE A:HEM801 0.0 29.2 1.0
ND A:HEM801 1.9 31.2 1.0
NA A:HEM801 2.0 32.3 1.0
NC A:HEM801 2.1 29.8 1.0
NB A:HEM801 2.1 31.0 1.0
SG A:CYS415 2.5 29.4 1.0
C4D A:HEM801 2.9 31.0 1.0
C1D A:HEM801 2.9 29.6 1.0
C1A A:HEM801 3.0 31.2 1.0
C4A A:HEM801 3.0 32.9 1.0
C4C A:HEM801 3.1 30.5 1.0
C4B A:HEM801 3.1 31.0 1.0
C1B A:HEM801 3.1 31.9 1.0
C1C A:HEM801 3.1 30.2 1.0
CHD A:HEM801 3.4 30.2 1.0
CHA A:HEM801 3.4 30.8 1.0
CHB A:HEM801 3.4 31.5 1.0
CHC A:HEM801 3.5 30.2 1.0
CB A:CYS415 3.5 28.9 1.0
C04 A:Q10804 3.9 34.0 1.0
C03 A:Q10804 4.1 31.9 1.0
C05 A:Q10804 4.2 35.9 1.0
C3D A:HEM801 4.2 32.5 1.0
C2D A:HEM801 4.2 30.2 1.0
C2A A:HEM801 4.2 33.8 1.0
C3A A:HEM801 4.2 32.8 1.0
CA A:CYS415 4.2 27.4 1.0
C2C A:HEM801 4.3 29.4 1.0
C3C A:HEM801 4.3 28.7 1.0
C07 A:Q10804 4.3 33.6 1.0
C2B A:HEM801 4.3 32.9 1.0
C3B A:HEM801 4.3 31.6 1.0
NE1 A:TRP409 4.5 29.9 1.0
C02 A:Q10804 4.5 32.1 1.0
C06 A:Q10804 4.5 41.5 1.0
N01 A:Q10804 4.7 34.7 1.0
N A:GLY417 4.9 29.2 1.0

Iron binding site 2 out of 2 in 4jsg

Go back to Iron Binding Sites List in 4jsg
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-((3-(3-Aminopropoxy)Phenoxy)Methyl)-4-Methylpyridin-2-Amine


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 6-((3-(3-Aminopropoxy)Phenoxy)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:26.6
occ:1.00
 FE B:HEM801 0.0 26.6 1.0
ND B:HEM801 1.9 28.4 1.0
NA B:HEM801 2.0 29.6 1.0
NC B:HEM801 2.1 26.0 1.0
NB B:HEM801 2.1 28.6 1.0
SG B:CYS415 2.5 24.3 1.0
C4D B:HEM801 2.9 27.2 1.0
C1D B:HEM801 3.0 25.9 1.0
C1A B:HEM801 3.0 27.3 1.0
C4A B:HEM801 3.0 27.8 1.0
C4B B:HEM801 3.1 30.0 1.0
C1C B:HEM801 3.1 27.1 1.0
C4C B:HEM801 3.1 26.2 1.0
C1B B:HEM801 3.1 28.3 1.0
CHA B:HEM801 3.4 27.5 1.0
CHC B:HEM801 3.4 29.1 1.0
CHD B:HEM801 3.5 25.9 1.0
CB B:CYS415 3.5 22.3 1.0
CHB B:HEM801 3.5 28.6 1.0
C04 B:Q10803 4.0 33.2 1.0
C03 B:Q10803 4.1 31.3 1.0
C2A B:HEM801 4.2 29.6 1.0
C05 B:Q10803 4.2 35.1 1.0
C3A B:HEM801 4.2 28.5 1.0
C3D B:HEM801 4.2 28.4 1.0
C2D B:HEM801 4.2 27.8 1.0
C2C B:HEM801 4.2 25.0 1.0
CA B:CYS415 4.3 22.6 1.0
C3C B:HEM801 4.3 25.4 1.0
C3B B:HEM801 4.3 30.9 1.0
C2B B:HEM801 4.3 30.8 1.0
C02 B:Q10803 4.4 31.7 1.0
C07 B:Q10803 4.4 31.0 1.0
C06 B:Q10803 4.5 40.0 1.0
NE1 B:TRP409 4.5 26.7 1.0
N01 B:Q10803 4.6 32.3 1.0
N B:GLY417 4.9 24.0 1.0
C B:CYS415 5.0 23.6 1.0

Reference:

Q.Jing, H.Li, J.Fang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. In Search of Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase with More Simple Structures. Bioorg.Med.Chem. V. 21 5323 2013.
ISSN: ISSN 0968-0896
PubMed: 23867386
DOI: 10.1016/J.BMC.2013.06.014
Page generated: Mon Aug 5 04:51:14 2024

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