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Iron in PDB 7ts6: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-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 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-2-Amine, PDB code: 7ts6 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) 39.29 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.353, 118.843, 165.112, 90, 90.12, 90
R / Rfree (%) 18 / 22.2

Other elements in 7ts6:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-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 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-2-Amine (pdb code 7ts6). 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 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-2-Amine, PDB code: 7ts6:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7ts6

Go back to Iron Binding Sites List in 7ts6
Iron binding site 1 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:30.0
occ:1.00
 FE A:HEM801 0.0 30.0 1.0
ND A:HEM801 2.1 26.4 1.0
NC A:HEM801 2.1 29.0 1.0
NB A:HEM801 2.1 26.0 1.0
NA A:HEM801 2.1 36.5 1.0
SG A:CYS420 2.4 32.3 1.0
C1D A:HEM801 3.1 34.8 1.0
C1C A:HEM801 3.1 24.6 1.0
C4B A:HEM801 3.1 32.6 1.0
C4D A:HEM801 3.1 29.6 1.0
C4C A:HEM801 3.1 30.0 1.0
C1A A:HEM801 3.1 30.9 1.0
C1B A:HEM801 3.1 30.8 1.0
C4A A:HEM801 3.1 38.3 1.0
CB A:CYS420 3.4 31.4 1.0
CHC A:HEM801 3.4 22.6 1.0
CHD A:HEM801 3.4 26.9 1.0
CHA A:HEM801 3.5 29.8 1.0
CHB A:HEM801 3.5 32.2 1.0
C04 A:KMI803 4.1 32.1 1.0
CA A:CYS420 4.2 31.2 1.0
C03 A:KMI803 4.2 29.6 1.0
C07 A:KMI803 4.2 40.8 1.0
C2D A:HEM801 4.3 30.8 1.0
C3D A:HEM801 4.3 28.8 1.0
C2C A:HEM801 4.3 34.9 1.0
C3C A:HEM801 4.3 33.5 1.0
C3B A:HEM801 4.3 35.2 1.0
C2B A:HEM801 4.3 26.1 1.0
C2A A:HEM801 4.3 33.8 1.0
C3A A:HEM801 4.4 34.9 1.0
NE1 A:TRP414 4.4 30.1 1.0
C05 A:KMI803 4.6 25.4 1.0
C02 A:KMI803 4.7 29.9 1.0
N A:GLY422 4.8 37.6 1.0
C A:CYS420 4.9 26.6 1.0

Iron binding site 2 out of 4 in 7ts6

Go back to Iron Binding Sites List in 7ts6
Iron binding site 2 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:29.8
occ:1.00
 FE B:HEM801 0.0 29.8 1.0
ND B:HEM801 2.0 27.1 1.0
NC B:HEM801 2.1 30.1 1.0
NB B:HEM801 2.1 28.2 1.0
NA B:HEM801 2.1 37.1 1.0
SG B:CYS420 2.4 29.9 1.0
C1D B:HEM801 3.0 36.3 1.0
C4D B:HEM801 3.0 30.4 1.0
C1A B:HEM801 3.1 28.0 1.0
C1C B:HEM801 3.1 24.1 1.0
C4B B:HEM801 3.1 35.3 1.0
C4C B:HEM801 3.1 27.4 1.0
C1B B:HEM801 3.1 30.8 1.0
C4A B:HEM801 3.1 30.2 1.0
CB B:CYS420 3.3 23.6 1.0
CHD B:HEM801 3.4 29.9 1.0
CHA B:HEM801 3.4 27.4 1.0
CHC B:HEM801 3.4 28.2 1.0
CHB B:HEM801 3.5 26.8 1.0
C04 B:KMI803 4.0 30.0 1.0
C03 B:KMI803 4.1 29.3 1.0
C07 B:KMI803 4.2 34.5 1.0
CA B:CYS420 4.2 24.9 1.0
C2D B:HEM801 4.3 29.4 1.0
C3D B:HEM801 4.3 30.3 1.0
C2A B:HEM801 4.3 34.9 1.0
C2B B:HEM801 4.3 29.5 1.0
C3B B:HEM801 4.3 38.0 1.0
C2C B:HEM801 4.3 30.6 1.0
C3C B:HEM801 4.3 31.5 1.0
C3A B:HEM801 4.3 33.2 1.0
NE1 B:TRP414 4.3 29.0 1.0
C05 B:KMI803 4.5 29.8 1.0
C02 B:KMI803 4.7 31.1 1.0
N B:GLY422 4.8 30.3 1.0
C B:CYS420 4.9 25.0 1.0
C06 B:KMI803 5.0 33.8 1.0

Iron binding site 3 out of 4 in 7ts6

Go back to Iron Binding Sites List in 7ts6
Iron binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-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 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe801

b:30.5
occ:1.00
 FE C:HEM801 0.0 30.5 1.0
ND C:HEM801 2.0 28.8 1.0
NB C:HEM801 2.1 26.8 1.0
NC C:HEM801 2.1 30.2 1.0
NA C:HEM801 2.1 30.9 1.0
SG C:CYS420 2.4 30.0 1.0
C1D C:HEM801 3.0 38.3 1.0
C4D C:HEM801 3.1 34.2 1.0
C4C C:HEM801 3.1 23.2 1.0
C4B C:HEM801 3.1 32.6 1.0
C1B C:HEM801 3.1 32.2 1.0
C1C C:HEM801 3.1 27.1 1.0
C1A C:HEM801 3.1 23.7 1.0
C4A C:HEM801 3.2 30.3 1.0
CB C:CYS420 3.3 27.6 1.0
CHD C:HEM801 3.4 31.2 1.0
CHC C:HEM801 3.5 25.3 1.0
CHA C:HEM801 3.5 31.1 1.0
CHB C:HEM801 3.5 29.9 1.0
C04 C:KMI803 4.0 32.8 1.0
C03 C:KMI803 4.1 30.3 1.0
C07 C:KMI803 4.2 31.3 1.0
CA C:CYS420 4.2 26.7 1.0
C2D C:HEM801 4.2 29.5 1.0
C3D C:HEM801 4.2 33.8 1.0
C2B C:HEM801 4.3 25.7 1.0
C3B C:HEM801 4.3 37.0 1.0
C3C C:HEM801 4.3 29.4 1.0
C2C C:HEM801 4.3 28.3 1.0
C2A C:HEM801 4.4 30.1 1.0
NE1 C:TRP414 4.4 27.7 1.0
C3A C:HEM801 4.4 32.5 1.0
C05 C:KMI803 4.5 35.0 1.0
C02 C:KMI803 4.7 29.4 1.0
N C:GLY422 4.8 32.0 1.0
C C:CYS420 4.9 27.3 1.0
C06 C:KMI803 5.0 33.4 1.0

Iron binding site 4 out of 4 in 7ts6

Go back to Iron Binding Sites List in 7ts6
Iron binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-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 4-Methyl-6-(3-((Methylamino)Methyl) Phenyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe802

b:31.0
occ:1.00
 FE D:HEM802 0.0 31.0 1.0
ND D:HEM802 2.1 25.1 1.0
NB D:HEM802 2.1 28.7 1.0
NA D:HEM802 2.1 33.4 1.0
NC D:HEM802 2.1 28.4 1.0
SG D:CYS420 2.4 31.3 1.0
C1D D:HEM802 3.1 30.7 1.0
C4D D:HEM802 3.1 30.9 1.0
C1A D:HEM802 3.1 27.6 1.0
C4B D:HEM802 3.1 32.1 1.0
C1B D:HEM802 3.1 26.5 1.0
C4C D:HEM802 3.1 29.1 1.0
C4A D:HEM802 3.1 32.6 1.0
C1C D:HEM802 3.1 24.2 1.0
CB D:CYS420 3.4 32.2 1.0
CHA D:HEM802 3.4 28.3 1.0
CHD D:HEM802 3.4 30.6 1.0
CHC D:HEM802 3.4 22.9 1.0
CHB D:HEM802 3.5 28.3 1.0
C04 D:KMI804 4.1 33.2 1.0
CA D:CYS420 4.1 30.2 1.0
C07 D:KMI804 4.1 43.4 1.0
C03 D:KMI804 4.2 31.2 1.0
C2D D:HEM802 4.3 28.6 1.0
C3D D:HEM802 4.3 31.1 1.0
C2B D:HEM802 4.3 25.1 1.0
C2A D:HEM802 4.3 37.5 1.0
C3B D:HEM802 4.3 35.4 1.0
C3A D:HEM802 4.3 34.5 1.0
C3C D:HEM802 4.3 30.5 1.0
C2C D:HEM802 4.4 31.3 1.0
NE1 D:TRP414 4.4 30.3 1.0
C05 D:KMI804 4.6 26.1 1.0
N D:GLY422 4.8 34.9 1.0
C02 D:KMI804 4.8 27.8 1.0
C D:CYS420 4.8 28.3 1.0
N D:VAL421 5.0 28.8 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 02:24:28 2024

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