Atomistry » Iron » PDB 6ajo-6ayc » 6av1
Atomistry »
  Iron »
    PDB 6ajo-6ayc »
      6av1 »

Iron in PDB 6av1: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6av1 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) 67.96 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.460, 121.220, 164.150, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 26.7

Other elements in 6av1:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 6av1). 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6av1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6av1

Go back to Iron Binding Sites List in 6av1
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:36.2
occ:1.00
 FE A:HEM801 0.0 36.2 1.0
ND A:HEM801 2.0 22.3 1.0
NB A:HEM801 2.0 28.2 1.0
NA A:HEM801 2.1 33.3 1.0
NC A:HEM801 2.1 31.9 1.0
SG A:CYS420 2.4 27.2 1.0
C1D A:HEM801 3.0 29.0 1.0
C1B A:HEM801 3.0 42.0 1.0
C4D A:HEM801 3.1 31.2 1.0
C4B A:HEM801 3.1 35.9 1.0
C4A A:HEM801 3.1 29.3 1.0
C4C A:HEM801 3.1 32.8 1.0
C1A A:HEM801 3.1 30.9 1.0
C1C A:HEM801 3.1 32.5 1.0
CHD A:HEM801 3.4 37.9 1.0
CHB A:HEM801 3.4 36.5 1.0
CHA A:HEM801 3.5 23.6 1.0
CHC A:HEM801 3.5 25.7 1.0
CB A:CYS420 3.5 35.9 1.0
C04 A:W69803 4.0 35.7 1.0
C03 A:W69803 4.0 39.1 1.0
C07 A:W69803 4.2 35.9 1.0
C2B A:HEM801 4.3 32.6 1.0
C2D A:HEM801 4.3 16.5 1.0
C3B A:HEM801 4.3 34.7 1.0
C3D A:HEM801 4.3 28.3 1.0
C3A A:HEM801 4.3 38.7 1.0
C2A A:HEM801 4.3 41.9 1.0
CA A:CYS420 4.3 31.1 1.0
C3C A:HEM801 4.3 38.9 1.0
C2C A:HEM801 4.4 41.4 1.0
NE1 A:TRP414 4.5 33.5 1.0
C05 A:W69803 4.5 41.6 1.0
C02 A:W69803 4.6 39.9 1.0
N A:GLY422 4.9 42.0 1.0
C A:CYS420 5.0 26.2 1.0

Iron binding site 2 out of 2 in 6av1

Go back to Iron Binding Sites List in 6av1
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(3-(Dimethylamino)Propyl)-5- Fluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:36.7
occ:1.00
 FE B:HEM801 0.0 36.7 1.0
ND B:HEM801 2.0 39.5 1.0
NC B:HEM801 2.1 45.7 1.0
NB B:HEM801 2.1 34.5 1.0
NA B:HEM801 2.2 40.1 1.0
SG B:CYS420 2.4 29.8 1.0
C1D B:HEM801 3.0 45.7 1.0
C4C B:HEM801 3.0 46.0 1.0
C4B B:HEM801 3.1 44.9 1.0
C4D B:HEM801 3.1 42.5 1.0
C1C B:HEM801 3.1 43.9 1.0
C1B B:HEM801 3.1 46.1 1.0
C1A B:HEM801 3.2 38.1 1.0
C4A B:HEM801 3.2 35.3 1.0
CHD B:HEM801 3.4 49.4 1.0
CB B:CYS420 3.4 22.4 1.0
CHC B:HEM801 3.4 42.5 1.0
CHA B:HEM801 3.5 34.8 1.0
CHB B:HEM801 3.5 44.1 1.0
C03 B:W69803 4.0 30.7 1.0
C04 B:W69803 4.0 32.8 1.0
C07 B:W69803 4.1 42.1 1.0
CA B:CYS420 4.2 25.9 1.0
C3C B:HEM801 4.3 51.6 1.0
C2D B:HEM801 4.3 36.5 1.0
C3B B:HEM801 4.3 44.5 1.0
C3D B:HEM801 4.3 40.8 1.0
C2C B:HEM801 4.3 56.2 1.0
C2B B:HEM801 4.3 41.0 1.0
NE1 B:TRP414 4.4 23.3 1.0
C2A B:HEM801 4.4 45.3 1.0
C3A B:HEM801 4.4 45.1 1.0
C02 B:W69803 4.6 25.7 1.0
C05 B:W69803 4.6 34.8 1.0
N B:GLY422 4.9 36.6 1.0
C B:CYS420 5.0 26.6 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 13:52:23 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy