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Iron in PDB 7ts1: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-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-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-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-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine, PDB code: 7ts1 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) 49.27 / 2.06
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.548, 162.872, 117.133, 90, 90, 90
R / Rfree (%) 20.2 / 25.7

Other elements in 7ts1:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Fluorine (F) 8 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 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine (pdb code 7ts1). 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 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine, PDB code: 7ts1:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7ts1

Go back to Iron Binding Sites List in 7ts1
Iron binding site 1 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-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-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:34.8
occ:1.00
 FE A:HEM801 0.0 34.8 1.0
NB A:HEM801 2.0 31.1 1.0
ND A:HEM801 2.0 31.4 1.0
NA A:HEM801 2.1 39.3 1.0
NC A:HEM801 2.1 29.3 1.0
SG A:CYS420 2.3 38.5 1.0
C4B A:HEM801 3.0 41.2 1.0
C1B A:HEM801 3.0 35.4 1.0
C4D A:HEM801 3.1 38.1 1.0
C1A A:HEM801 3.1 35.6 1.0
C1C A:HEM801 3.1 25.2 1.0
C4A A:HEM801 3.1 41.1 1.0
C1D A:HEM801 3.1 38.9 1.0
C4C A:HEM801 3.1 30.8 1.0
CB A:CYS420 3.3 28.4 1.0
CHC A:HEM801 3.4 31.6 1.0
CHB A:HEM801 3.4 41.4 1.0
CHA A:HEM801 3.4 34.2 1.0
CHD A:HEM801 3.5 30.6 1.0
C04 A:K8O803 4.0 37.4 1.0
CA A:CYS420 4.1 33.2 1.0
C03 A:K8O803 4.2 40.2 1.0
C3B A:HEM801 4.2 39.0 1.0
C2B A:HEM801 4.2 33.0 1.0
C05 A:K8O803 4.2 37.0 1.0
C2A A:HEM801 4.3 42.7 1.0
C3D A:HEM801 4.3 37.5 1.0
C3A A:HEM801 4.3 41.0 1.0
C2D A:HEM801 4.3 34.6 1.0
C2C A:HEM801 4.3 34.7 1.0
C3C A:HEM801 4.4 34.4 1.0
NE1 A:TRP414 4.4 36.7 1.0
C07 A:K8O803 4.4 37.7 1.0
C02 A:K8O803 4.5 37.9 1.0
C06 A:K8O803 4.6 50.4 1.0
N01 A:K8O803 4.7 40.5 1.0
N A:GLY422 4.7 44.8 1.0
C A:CYS420 4.8 26.6 1.0
N A:VAL421 4.9 36.2 1.0

Iron binding site 2 out of 4 in 7ts1

Go back to Iron Binding Sites List in 7ts1
Iron binding site 2 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-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-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-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 41.6 1.0
NB B:HEM802 2.0 28.4 1.0
NA B:HEM802 2.1 35.2 1.0
NC B:HEM802 2.1 28.8 1.0
SG B:CYS420 2.3 37.5 1.0
C4D B:HEM802 3.0 38.5 1.0
C1A B:HEM802 3.0 30.9 1.0
C4B B:HEM802 3.0 31.3 1.0
C1D B:HEM802 3.1 41.2 1.0
C1C B:HEM802 3.1 28.4 1.0
C1B B:HEM802 3.1 34.4 1.0
C4C B:HEM802 3.1 32.2 1.0
C4A B:HEM802 3.1 34.2 1.0
CB B:CYS420 3.3 29.8 1.0
CHA B:HEM802 3.4 33.7 1.0
CHC B:HEM802 3.4 33.8 1.0
CHD B:HEM802 3.4 30.3 1.0
CHB B:HEM802 3.5 38.2 1.0
C04 B:K8O804 3.9 39.3 1.0
C05 B:K8O804 4.0 35.2 1.0
CA B:CYS420 4.1 32.2 1.0
C03 B:K8O804 4.1 35.1 1.0
C3D B:HEM802 4.2 40.4 1.0
C2D B:HEM802 4.2 35.3 1.0
C2A B:HEM802 4.3 36.4 1.0
C3B B:HEM802 4.3 38.9 1.0
NE1 B:TRP414 4.3 29.9 1.0
C3A B:HEM802 4.3 34.0 1.0
C2B B:HEM802 4.3 32.5 1.0
C2C B:HEM802 4.3 30.7 1.0
C3C B:HEM802 4.3 36.2 1.0
C06 B:K8O804 4.3 42.2 1.0
C07 B:K8O804 4.3 47.5 1.0
C02 B:K8O804 4.4 35.8 1.0
N01 B:K8O804 4.5 40.7 1.0
N B:GLY422 4.8 38.4 1.0
C B:CYS420 4.8 30.4 1.0
CD1 B:TRP414 4.9 31.2 1.0
N B:VAL421 5.0 36.6 1.0
C08 B:K8O804 5.0 49.6 1.0

Iron binding site 3 out of 4 in 7ts1

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Iron binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-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 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe802

b:34.9
occ:1.00
 FE C:HEM802 0.0 34.9 1.0
ND C:HEM802 2.1 27.8 1.0
NB C:HEM802 2.1 30.3 1.0
NC C:HEM802 2.1 31.4 1.0
NA C:HEM802 2.1 39.6 1.0
SG C:CYS420 2.4 39.1 1.0
C1C C:HEM802 3.1 32.6 1.0
C4B C:HEM802 3.1 36.6 1.0
C1D C:HEM802 3.1 33.0 1.0
C4C C:HEM802 3.1 34.0 1.0
C4D C:HEM802 3.1 37.1 1.0
C1B C:HEM802 3.1 35.9 1.0
C4A C:HEM802 3.1 39.9 1.0
C1A C:HEM802 3.1 35.2 1.0
CB C:CYS420 3.4 35.5 1.0
CHC C:HEM802 3.4 32.8 1.0
CHD C:HEM802 3.4 32.8 1.0
CHB C:HEM802 3.4 42.3 1.0
CHA C:HEM802 3.5 35.6 1.0
C04 C:K8O804 4.0 40.3 1.0
CA C:CYS420 4.1 37.2 1.0
C05 C:K8O804 4.1 39.3 1.0
C03 C:K8O804 4.1 39.0 1.0
C2D C:HEM802 4.3 35.7 1.0
C3D C:HEM802 4.3 34.4 1.0
C2C C:HEM802 4.3 40.9 1.0
C3B C:HEM802 4.3 40.0 1.0
C3C C:HEM802 4.3 34.9 1.0
C2B C:HEM802 4.3 35.2 1.0
C3A C:HEM802 4.3 43.0 1.0
C2A C:HEM802 4.3 41.8 1.0
NE1 C:TRP414 4.4 35.3 1.0
C06 C:K8O804 4.4 49.8 1.0
C02 C:K8O804 4.4 40.3 1.0
C07 C:K8O804 4.4 47.4 1.0
N01 C:K8O804 4.5 46.8 1.0
N C:GLY422 4.8 33.0 1.0
C C:CYS420 4.8 29.3 1.0
N C:VAL421 4.9 32.5 1.0

Iron binding site 4 out of 4 in 7ts1

Go back to Iron Binding Sites List in 7ts1
Iron binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-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 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe801

b:34.6
occ:1.00
 FE D:HEM801 0.0 34.6 1.0
ND D:HEM801 2.0 25.1 1.0
NB D:HEM801 2.0 24.6 1.0
NC D:HEM801 2.1 26.8 1.0
NA D:HEM801 2.1 36.9 1.0
SG D:CYS420 2.3 31.9 1.0
C4D D:HEM801 3.0 35.1 1.0
C1D D:HEM801 3.0 32.4 1.0
C1B D:HEM801 3.1 35.3 1.0
C4B D:HEM801 3.1 31.3 1.0
C1A D:HEM801 3.1 35.2 1.0
C4C D:HEM801 3.1 26.0 1.0
C1C D:HEM801 3.1 25.5 1.0
C4A D:HEM801 3.1 32.7 1.0
CB D:CYS420 3.3 30.0 1.0
CHD D:HEM801 3.4 27.8 1.0
CHA D:HEM801 3.4 32.4 1.0
CHC D:HEM801 3.4 26.7 1.0
CHB D:HEM801 3.4 31.5 1.0
C04 D:K8O803 4.0 36.5 1.0
CA D:CYS420 4.0 31.4 1.0
C05 D:K8O803 4.1 30.7 1.0
C03 D:K8O803 4.1 37.7 1.0
C3D D:HEM801 4.2 30.7 1.0
C2D D:HEM801 4.2 25.2 1.0
C2B D:HEM801 4.3 26.8 1.0
C3B D:HEM801 4.3 27.3 1.0
C2A D:HEM801 4.3 42.6 1.0
C3A D:HEM801 4.3 37.4 1.0
C2C D:HEM801 4.3 26.6 1.0
C3C D:HEM801 4.3 37.1 1.0
NE1 D:TRP414 4.3 33.2 1.0
C07 D:K8O803 4.4 42.3 1.0
C06 D:K8O803 4.4 34.5 1.0
C02 D:K8O803 4.5 32.5 1.0
N01 D:K8O803 4.6 30.2 1.0
N D:GLY422 4.7 33.0 1.0
C D:CYS420 4.8 33.1 1.0
N D:VAL421 5.0 30.8 1.0
CD1 D:TRP414 5.0 33.8 1.0

Reference:

D.Vasu, H.Li, C.D.Hardy, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Shortened Amino Sidechain As Potent, Selective, and Highly Permeable Human Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem. V. 69 16878 2022.
ISSN: ESSN 1464-3391
PubMed: 35772285
DOI: 10.1016/J.BMC.2022.116878
Page generated: Fri Aug 9 02:19:29 2024

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