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Iron in PDB 7tsf: Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine, PDB code: 7tsf 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) 39.07 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.072, 110.957, 164.982, 90, 90, 90
R / Rfree (%) 18.1 / 21.5

Other elements in 7tsf:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase 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:

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

Iron binding site 1 out of 2 in 7tsf

Go back to Iron Binding Sites List in 7tsf
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:37.4
occ:1.00
 FE A:HEM801 0.0 37.4 1.0
ND A:HEM801 2.1 37.1 1.0
NC A:HEM801 2.1 30.6 1.0
NB A:HEM801 2.1 34.9 1.0
NA A:HEM801 2.1 38.5 1.0
SG A:CYS415 2.3 38.2 1.0
C1D A:HEM801 3.1 38.6 1.0
C4C A:HEM801 3.1 32.0 1.0
C1C A:HEM801 3.1 34.8 1.0
C4B A:HEM801 3.1 43.1 1.0
C1B A:HEM801 3.1 35.1 1.0
C4D A:HEM801 3.1 39.0 1.0
C4A A:HEM801 3.1 43.2 1.0
C1A A:HEM801 3.1 38.4 1.0
CB A:CYS415 3.3 32.0 1.0
CHD A:HEM801 3.4 36.5 1.0
CHC A:HEM801 3.4 39.3 1.0
CHB A:HEM801 3.4 38.7 1.0
CHA A:HEM801 3.5 39.0 1.0
CA A:CYS415 4.1 29.6 1.0
C03 A:K8O803 4.1 39.7 1.0
C04 A:K8O803 4.1 40.8 1.0
C2D A:HEM801 4.3 36.1 1.0
C3C A:HEM801 4.3 34.1 1.0
C3D A:HEM801 4.3 40.6 1.0
C2C A:HEM801 4.3 37.9 1.0
C3B A:HEM801 4.3 40.5 1.0
C2B A:HEM801 4.3 36.5 1.0
C2A A:HEM801 4.3 40.5 1.0
C3A A:HEM801 4.3 37.3 1.0
NE1 A:TRP409 4.4 41.2 1.0
C07 A:K8O803 4.5 42.8 1.0
C02 A:K8O803 4.5 47.5 1.0
C05 A:K8O803 4.5 41.3 1.0
N A:GLY417 4.8 37.9 1.0
C A:CYS415 4.8 35.7 1.0
C06 A:K8O803 4.9 55.4 1.0
N01 A:K8O803 4.9 45.7 1.0
N A:VAL416 5.0 41.1 1.0

Iron binding site 2 out of 2 in 7tsf

Go back to Iron Binding Sites List in 7tsf
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:Fe801

b:37.1
occ:1.00
 FE B:HEM801 0.0 37.1 1.0
NB B:HEM801 2.0 36.2 1.0
NC B:HEM801 2.1 32.4 1.0
ND B:HEM801 2.1 36.4 1.0
NA B:HEM801 2.1 35.5 1.0
SG B:CYS415 2.4 36.4 1.0
C4B B:HEM801 3.0 43.4 1.0
C1C B:HEM801 3.0 33.7 1.0
C1B B:HEM801 3.1 40.9 1.0
C1D B:HEM801 3.1 41.9 1.0
C4C B:HEM801 3.1 30.1 1.0
C4A B:HEM801 3.1 36.3 1.0
C4D B:HEM801 3.1 34.8 1.0
C1A B:HEM801 3.1 37.9 1.0
CB B:CYS415 3.4 33.7 1.0
CHC B:HEM801 3.4 42.8 1.0
CHD B:HEM801 3.4 38.4 1.0
CHB B:HEM801 3.5 35.5 1.0
CHA B:HEM801 3.5 36.5 1.0
C04 B:K8O803 4.0 38.7 1.0
C03 B:K8O803 4.1 37.6 1.0
CA B:CYS415 4.2 30.4 1.0
C3B B:HEM801 4.2 42.9 1.0
C2B B:HEM801 4.3 44.0 1.0
C2C B:HEM801 4.3 33.4 1.0
C3C B:HEM801 4.3 29.3 1.0
C2D B:HEM801 4.3 38.4 1.0
C3D B:HEM801 4.3 41.0 1.0
C3A B:HEM801 4.3 32.2 1.0
C2A B:HEM801 4.3 40.9 1.0
NE1 B:TRP409 4.4 33.1 1.0
C05 B:K8O803 4.4 45.6 1.0
C07 B:K8O803 4.4 42.0 1.0
C02 B:K8O803 4.5 39.7 1.0
C06 B:K8O803 4.7 54.6 1.0
N B:GLY417 4.8 38.1 1.0
N01 B:K8O803 4.8 43.4 1.0
C B:CYS415 4.8 34.3 1.0
N B:VAL416 5.0 35.5 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 02:26:48 2024

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