Atomistry » Iron » PDB 9bgv-9cjc » 9c1y
Atomistry »
  Iron »
    PDB 9bgv-9cjc »
      9c1y »

Iron in PDB 9c1y: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-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 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine, PDB code: 9c1y 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) 49.68 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.973, 164.131, 118.63, 90, 90, 90
R / Rfree (%) 19.4 / 26.3

Other elements in 9c1y:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

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 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine (pdb code 9c1y). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine, PDB code: 9c1y:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 9c1y

Go back to Iron Binding Sites List in 9c1y
Iron binding site 1 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-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 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:31.4
occ:1.00
 FE A:HEM801 0.0 31.4 1.0
ND A:HEM801 2.0 36.5 1.0
NB A:HEM801 2.1 40.2 1.0
NC A:HEM801 2.1 37.4 1.0
NA A:HEM801 2.2 44.2 1.0
SG A:CYS420 2.4 30.5 1.0
C1D A:HEM801 3.0 43.7 1.0
C4D A:HEM801 3.1 43.9 1.0
C4B A:HEM801 3.1 42.2 1.0
C1B A:HEM801 3.1 48.5 1.0
C1C A:HEM801 3.1 30.5 1.0
C4C A:HEM801 3.1 35.8 1.0
C4A A:HEM801 3.1 48.9 1.0
C1A A:HEM801 3.2 36.9 1.0
CB A:CYS420 3.2 37.0 1.0
CHC A:HEM801 3.4 35.1 1.0
CHD A:HEM801 3.5 33.9 1.0
CHB A:HEM801 3.5 50.8 1.0
CHA A:HEM801 3.5 31.3 1.0
C05 A:V5D802 3.7 31.4 1.0
C04 A:V5D802 3.8 31.8 1.0
CA A:CYS420 4.0 38.9 1.0
C06 A:V5D802 4.1 39.8 1.0
C03 A:V5D802 4.2 38.1 1.0
C2D A:HEM801 4.2 37.4 1.0
C3D A:HEM801 4.2 41.8 1.0
C3B A:HEM801 4.3 40.5 1.0
C2B A:HEM801 4.3 47.6 1.0
C2C A:HEM801 4.4 36.1 1.0
C3C A:HEM801 4.4 42.1 1.0
NE1 A:TRP414 4.4 30.1 1.0
C3A A:HEM801 4.4 53.5 1.0
C2A A:HEM801 4.4 45.3 1.0
N32 A:V5D802 4.5 33.2 1.0
C02 A:V5D802 4.6 31.5 1.0
N A:GLY422 4.7 40.0 1.0
C A:CYS420 4.7 36.1 1.0
C07 A:V5D802 4.8 29.2 1.0
N A:VAL421 4.9 38.0 1.0

Iron binding site 2 out of 4 in 9c1y

Go back to Iron Binding Sites List in 9c1y
Iron binding site 2 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-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 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe802

b:35.0
occ:1.00
 FE B:HEM802 0.0 35.0 1.0
ND B:HEM802 2.0 31.2 1.0
NB B:HEM802 2.0 35.7 1.0
NC B:HEM802 2.1 28.8 1.0
NA B:HEM802 2.1 38.9 1.0
SG B:CYS420 2.3 32.2 1.0
C4B B:HEM802 3.0 35.2 1.0
C4D B:HEM802 3.0 38.9 1.0
C1C B:HEM802 3.1 30.9 1.0
C1B B:HEM802 3.1 41.7 1.0
C1D B:HEM802 3.1 44.5 1.0
C1A B:HEM802 3.1 32.0 1.0
C4A B:HEM802 3.2 30.8 1.0
C4C B:HEM802 3.2 35.0 1.0
CB B:CYS420 3.4 29.6 1.0
CHC B:HEM802 3.4 31.7 1.0
CHA B:HEM802 3.4 25.8 1.0
CHB B:HEM802 3.5 31.3 1.0
CHD B:HEM802 3.5 38.6 1.0
C05 B:V5D803 3.7 39.2 1.0
C06 B:V5D803 3.9 37.7 1.0
C04 B:V5D803 3.9 40.0 1.0
N32 B:V5D803 4.2 34.6 1.0
CA B:CYS420 4.2 29.4 1.0
C03 B:V5D803 4.2 39.2 1.0
C3B B:HEM802 4.3 37.8 1.0
C3D B:HEM802 4.3 37.1 1.0
C2B B:HEM802 4.3 38.5 1.0
C2D B:HEM802 4.3 35.8 1.0
C2C B:HEM802 4.3 30.0 1.0
C2A B:HEM802 4.4 37.8 1.0
NE1 B:TRP414 4.4 30.2 1.0
C3A B:HEM802 4.4 34.1 1.0
C02 B:V5D803 4.4 33.8 1.0
C3C B:HEM802 4.4 31.5 1.0
C07 B:V5D803 4.4 27.4 1.0
N B:GLY422 4.9 36.0 1.0
C B:CYS420 4.9 27.9 1.0

Iron binding site 3 out of 4 in 9c1y

Go back to Iron Binding Sites List in 9c1y
Iron binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe801

b:33.3
occ:1.00
 FE C:HEM801 0.0 33.3 1.0
ND C:HEM801 2.0 34.0 1.0
NB C:HEM801 2.1 46.6 1.0
NC C:HEM801 2.1 38.8 1.0
NA C:HEM801 2.1 48.0 1.0
SG C:CYS420 2.4 28.1 1.0
C1D C:HEM801 3.0 40.2 1.0
C4D C:HEM801 3.0 44.9 1.0
C4B C:HEM801 3.1 39.3 1.0
C4C C:HEM801 3.1 38.4 1.0
C1B C:HEM801 3.1 51.1 1.0
C1C C:HEM801 3.1 30.4 1.0
C1A C:HEM801 3.1 36.8 1.0
C4A C:HEM801 3.2 48.4 1.0
CB C:CYS420 3.4 31.6 1.0
CHD C:HEM801 3.4 41.0 1.0
CHC C:HEM801 3.4 35.4 1.0
CHA C:HEM801 3.5 42.7 1.0
CHB C:HEM801 3.5 54.3 1.0
C05 C:V5D802 3.8 29.1 1.0
C04 C:V5D802 3.8 26.7 1.0
CA C:CYS420 4.1 35.5 1.0
C06 C:V5D802 4.1 42.9 1.0
C03 C:V5D802 4.2 32.5 1.0
C2D C:HEM801 4.2 37.0 1.0
C3D C:HEM801 4.2 44.8 1.0
C3B C:HEM801 4.3 44.0 1.0
C2B C:HEM801 4.3 42.1 1.0
C3C C:HEM801 4.3 47.7 1.0
C2C C:HEM801 4.4 39.6 1.0
C2A C:HEM801 4.4 36.6 1.0
C3A C:HEM801 4.4 50.5 1.0
NE1 C:TRP414 4.4 22.6 1.0
N32 C:V5D802 4.4 34.4 1.0
C02 C:V5D802 4.5 33.0 1.0
C07 C:V5D802 4.8 41.1 1.0
N C:GLY422 4.8 44.3 1.0
C C:CYS420 4.9 30.6 1.0
N C:VAL421 5.0 38.4 1.0

Iron binding site 4 out of 4 in 9c1y

Go back to Iron Binding Sites List in 9c1y
Iron binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-((3-(((4-(6-Aminopyridin-2-Yl)Butyl) Amino)Methyl)Phenoxy)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe801

b:39.8
occ:1.00
 FE D:HEM801 0.0 39.8 1.0
ND D:HEM801 2.0 37.9 1.0
NB D:HEM801 2.1 46.6 1.0
NC D:HEM801 2.1 38.9 1.0
NA D:HEM801 2.1 46.6 1.0
SG D:CYS420 2.4 27.6 1.0
C4D D:HEM801 3.1 42.3 1.0
C4B D:HEM801 3.1 29.8 1.0
C1C D:HEM801 3.1 21.7 1.0
C1D D:HEM801 3.1 48.9 1.0
C1B D:HEM801 3.1 48.6 1.0
C1A D:HEM801 3.1 38.3 1.0
C4C D:HEM801 3.1 34.1 1.0
C4A D:HEM801 3.1 43.2 1.0
CB D:CYS420 3.4 34.3 1.0
CHC D:HEM801 3.4 26.9 1.0
CHA D:HEM801 3.4 27.5 1.0
CHB D:HEM801 3.5 50.4 1.0
CHD D:HEM801 3.5 30.6 1.0
C05 D:V5D802 3.6 40.0 1.0
C04 D:V5D802 3.8 43.2 1.0
C06 D:V5D802 3.9 44.3 1.0
CA D:CYS420 4.1 32.2 1.0
C03 D:V5D802 4.3 41.0 1.0
C3D D:HEM801 4.3 42.3 1.0
C3B D:HEM801 4.3 33.9 1.0
C2B D:HEM801 4.3 41.8 1.0
C2D D:HEM801 4.3 41.1 1.0
C2C D:HEM801 4.3 34.5 1.0
C3C D:HEM801 4.3 41.5 1.0
C2A D:HEM801 4.3 43.8 1.0
N32 D:V5D802 4.4 35.1 1.0
C3A D:HEM801 4.4 40.8 1.0
NE1 D:TRP414 4.4 30.2 1.0
C07 D:V5D802 4.5 46.1 1.0
C02 D:V5D802 4.5 36.7 1.0
N D:GLY422 4.8 39.0 1.0
C D:CYS420 4.9 30.2 1.0
N D:VAL421 5.0 35.5 1.0

Reference:

P.M.Weerawarna, A.D.Rathnayaka, H.Li, M.Lewis, T.L.Poulos, R.B.Silverman. Discovery of Tetrahydrobiopterin Displacing Potent Neuronal Nitric Oxide Synthase Inhibitor with Unprecedented Binding Mode: Synthesis, Biochemical Evaluation, and Structural Characterization To Be Published.
Page generated: Fri Aug 8 02:50:32 2025

Last articles

Zn in 9UUO
Zn in 9UUS
Zn in 9W4R
Zn in 9VKW
Zn in 9W4S
Zn in 9VH1
Zn in 9RMX
Zn in 9RMU
Zn in 9QWN
Zn in 9U9Y
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy