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Iron in PDB 6auq: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(3-(Methylamino)Propyl)Phenethyl)Pyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(3-(Methylamino)Propyl)Phenethyl)Pyridin-2-Amine

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(3-(3-(Methylamino)Propyl)Phenethyl)Pyridin-2-Amine, PDB code: 6auq 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) 66.13 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.650, 111.370, 164.390, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 25.6

Other elements in 6auq:

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

Iron binding site 1 out of 2 in 6auq

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

b:17.9
occ:1.00
 FE A:HEM801 0.0 17.9 1.0
NC A:HEM801 2.0 13.4 1.0
NB A:HEM801 2.1 18.1 1.0
ND A:HEM801 2.1 20.9 1.0
NA A:HEM801 2.2 14.0 1.0
SG A:CYS415 2.4 22.4 1.0
C4B A:HEM801 3.0 19.2 1.0
C1D A:HEM801 3.0 21.2 1.0
C1B A:HEM801 3.0 18.0 1.0
C4C A:HEM801 3.1 19.3 1.0
C1C A:HEM801 3.1 19.2 1.0
C4D A:HEM801 3.1 17.7 1.0
C4A A:HEM801 3.2 20.3 1.0
C1A A:HEM801 3.2 17.6 1.0
CB A:CYS415 3.3 19.5 1.0
CHD A:HEM801 3.4 21.3 1.0
CHC A:HEM801 3.4 24.1 1.0
CHB A:HEM801 3.5 23.4 1.0
CHA A:HEM801 3.6 13.1 1.0
CA A:CYS415 4.1 14.1 1.0
C2B A:HEM801 4.2 16.8 1.0
C3B A:HEM801 4.2 25.6 1.0
C2D A:HEM801 4.3 20.6 1.0
C3D A:HEM801 4.3 24.7 1.0
C3C A:HEM801 4.3 23.8 1.0
C2C A:HEM801 4.3 26.9 1.0
NE1 A:TRP409 4.4 21.2 1.0
C3A A:HEM801 4.4 12.5 1.0
C2A A:HEM801 4.4 18.9 1.0
C03 A:BYJ803 4.4 11.1 1.0
C04 A:BYJ803 4.6 19.9 1.0
C12 A:BYJ803 4.8 36.1 1.0
N A:GLY417 4.8 15.8 1.0
C A:CYS415 4.8 21.3 1.0
C02 A:BYJ803 4.8 28.3 1.0
C07 A:BYJ803 4.9 10.9 1.0
N A:VAL416 5.0 19.6 1.0

Iron binding site 2 out of 2 in 6auq

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

b:19.4
occ:1.00
 FE B:HEM801 0.0 19.4 1.0
NB B:HEM801 2.0 15.9 1.0
NC B:HEM801 2.0 17.1 1.0
NA B:HEM801 2.1 27.8 1.0
ND B:HEM801 2.1 12.4 1.0
SG B:CYS415 2.4 20.1 1.0
C1B B:HEM801 3.0 26.5 1.0
C4B B:HEM801 3.0 21.9 1.0
C4A B:HEM801 3.1 22.3 1.0
C1C B:HEM801 3.1 15.5 1.0
C4C B:HEM801 3.1 24.5 1.0
C1D B:HEM801 3.1 20.5 1.0
C4D B:HEM801 3.1 12.1 1.0
C1A B:HEM801 3.1 28.0 1.0
CHB B:HEM801 3.4 28.9 1.0
CHC B:HEM801 3.4 21.1 1.0
CB B:CYS415 3.4 9.9 1.0
CHD B:HEM801 3.4 19.8 1.0
CHA B:HEM801 3.5 17.2 1.0
CA B:CYS415 4.2 12.1 1.0
C2B B:HEM801 4.2 21.9 1.0
C3B B:HEM801 4.3 24.4 1.0
C3A B:HEM801 4.3 25.8 1.0
C3C B:HEM801 4.3 27.1 1.0
C2C B:HEM801 4.3 26.4 1.0
C3D B:HEM801 4.3 24.7 1.0
C2A B:HEM801 4.3 26.7 1.0
C2D B:HEM801 4.3 15.1 1.0
C03 B:BYJ803 4.4 24.0 1.0
NE1 B:TRP409 4.4 9.5 1.0
C04 B:BYJ803 4.6 22.6 1.0
C02 B:BYJ803 4.8 22.6 1.0
C12 B:BYJ803 4.8 26.1 1.0
C B:CYS415 4.9 20.0 1.0
N B:GLY417 4.9 18.1 1.0
C07 B:BYJ803 4.9 20.0 1.0
N B:VAL416 5.0 15.3 1.0

Reference:

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356
Page generated: Tue Aug 6 13:47:22 2024

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