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Iron in PDB 4jsj: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) 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-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine, PDB code: 4jsj 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) 43.80 / 1.92
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.767, 111.283, 164.380, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 22.5

Other elements in 4jsj:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
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-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine (pdb code 4jsj). 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-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine, PDB code: 4jsj:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4jsj

Go back to Iron Binding Sites List in 4jsj
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) 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-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:30.8
occ:1.00
 FE A:HEM801 0.0 30.8 1.0
ND A:HEM801 2.0 31.2 1.0
NB A:HEM801 2.0 32.4 1.0
NA A:HEM801 2.0 34.1 1.0
NC A:HEM801 2.1 29.7 1.0
SG A:CYS415 2.5 31.4 1.0
C4D A:HEM801 3.0 33.2 1.0
C1A A:HEM801 3.0 33.5 1.0
C1B A:HEM801 3.1 33.9 1.0
C4A A:HEM801 3.1 34.2 1.0
C1D A:HEM801 3.1 30.9 1.0
C4B A:HEM801 3.1 34.5 1.0
C1C A:HEM801 3.1 30.8 1.0
C4C A:HEM801 3.1 30.6 1.0
CHA A:HEM801 3.4 32.5 1.0
CHB A:HEM801 3.4 31.9 1.0
CHC A:HEM801 3.4 34.8 1.0
CB A:CYS415 3.4 29.7 1.0
CHD A:HEM801 3.5 27.4 1.0
C04 A:QJ7804 4.1 33.0 1.0
C03 A:QJ7804 4.1 30.3 1.0
CA A:CYS415 4.2 29.0 1.0
C3D A:HEM801 4.2 31.8 1.0
C2A A:HEM801 4.2 35.5 1.0
C3A A:HEM801 4.3 34.1 1.0
C2D A:HEM801 4.3 31.6 1.0
C2B A:HEM801 4.3 35.3 1.0
C3B A:HEM801 4.3 34.9 1.0
C3C A:HEM801 4.3 31.5 1.0
C2C A:HEM801 4.3 29.6 1.0
C07 A:QJ7804 4.4 31.6 1.0
NE1 A:TRP409 4.4 28.9 1.0
C05 A:QJ7804 4.5 35.5 1.0
C02 A:QJ7804 4.5 34.2 1.0
C06 A:QJ7804 4.9 39.0 1.0
N01 A:QJ7804 4.9 33.3 1.0
N A:GLY417 4.9 28.6 1.0
C A:CYS415 4.9 28.2 1.0

Iron binding site 2 out of 2 in 4jsj

Go back to Iron Binding Sites List in 4jsj
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) 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-(((5-(((3-Fluorophenethyl)Amino)Methyl)Pyridin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:29.8
occ:1.00
 FE B:HEM801 0.0 29.8 1.0
ND B:HEM801 2.0 30.6 1.0
NB B:HEM801 2.0 29.4 1.0
NA B:HEM801 2.0 33.3 1.0
NC B:HEM801 2.1 27.2 1.0
SG B:CYS415 2.5 27.4 1.0
C4D B:HEM801 3.0 32.2 1.0
C1A B:HEM801 3.0 29.2 1.0
C4B B:HEM801 3.0 31.5 1.0
C1D B:HEM801 3.1 32.5 1.0
C1B B:HEM801 3.1 29.7 1.0
C4C B:HEM801 3.1 27.6 1.0
C1C B:HEM801 3.1 26.5 1.0
C4A B:HEM801 3.1 29.6 1.0
CB B:CYS415 3.4 24.3 1.0
CHA B:HEM801 3.4 30.1 1.0
CHC B:HEM801 3.4 27.1 1.0
CHB B:HEM801 3.4 31.2 1.0
CHD B:HEM801 3.4 29.4 1.0
C04 B:QJ7803 4.0 32.1 1.0
C03 B:QJ7803 4.1 31.4 1.0
CA B:CYS415 4.2 26.2 1.0
C2A B:HEM801 4.2 31.8 1.0
C3D B:HEM801 4.2 31.7 1.0
C3A B:HEM801 4.3 30.8 1.0
C3B B:HEM801 4.3 32.2 1.0
C2D B:HEM801 4.3 31.7 1.0
C3C B:HEM801 4.3 26.6 1.0
C2B B:HEM801 4.3 30.4 1.0
C07 B:QJ7803 4.3 34.2 1.0
C2C B:HEM801 4.3 25.3 1.0
NE1 B:TRP409 4.4 30.6 1.0
C05 B:QJ7803 4.4 36.3 1.0
C02 B:QJ7803 4.5 31.3 1.0
N B:GLY417 4.8 30.0 1.0
C06 B:QJ7803 4.8 40.8 1.0
N01 B:QJ7803 4.9 33.3 1.0
C B:CYS415 4.9 27.0 1.0
N B:VAL416 5.0 26.8 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 04:51:19 2024

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