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Iron in PDB 8fgh: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine

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

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine, PDB code: 8fgh 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) 61.20 / 2.17
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.019, 122.354, 164.82, 90, 90, 90
R / Rfree (%) 20.6 / 26.4

Other elements in 8fgh:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 8 atoms
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 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine (pdb code 8fgh). 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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine, PDB code: 8fgh:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 8fgh

Go back to Iron Binding Sites List in 8fgh
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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:36.1
occ:1.00
 FE A:HEM801 0.0 36.1 1.0
ND A:HEM801 1.9 28.7 1.0
NC A:HEM801 2.1 39.1 1.0
NB A:HEM801 2.1 31.9 1.0
NA A:HEM801 2.1 39.4 1.0
SG A:CYS420 2.4 37.5 1.0
C4D A:HEM801 3.0 38.5 1.0
C1D A:HEM801 3.0 38.4 1.0
C1A A:HEM801 3.1 30.5 1.0
C4C A:HEM801 3.1 34.0 1.0
C1C A:HEM801 3.1 34.2 1.0
C4B A:HEM801 3.1 41.1 1.0
C1B A:HEM801 3.1 38.4 1.0
C4A A:HEM801 3.2 29.2 1.0
CHA A:HEM801 3.4 34.0 1.0
CHD A:HEM801 3.4 36.8 1.0
CB A:CYS420 3.4 30.9 1.0
CHC A:HEM801 3.5 39.8 1.0
CHB A:HEM801 3.5 33.2 1.0
C04 A:XW5803 4.1 45.7 1.0
CA A:CYS420 4.2 33.1 1.0
C3D A:HEM801 4.2 45.5 1.0
C2D A:HEM801 4.2 30.3 1.0
C2A A:HEM801 4.3 38.2 1.0
C3C A:HEM801 4.3 37.8 1.0
O07 A:XW5803 4.3 43.7 1.0
C05 A:XW5803 4.3 42.6 1.0
C2C A:HEM801 4.3 37.6 1.0
C2B A:HEM801 4.3 37.5 1.0
C3A A:HEM801 4.4 38.5 1.0
C3B A:HEM801 4.4 42.5 1.0
C03 A:XW5803 4.4 43.2 1.0
NE1 A:TRP414 4.4 41.1 1.0
C08 A:XW5803 4.7 33.0 1.0
C06 A:XW5803 4.8 46.0 1.0
C02 A:XW5803 4.8 37.4 1.0
N A:GLY422 4.9 40.3 1.0
C A:CYS420 4.9 32.8 1.0
N01 A:XW5803 5.0 41.2 1.0

Iron binding site 2 out of 4 in 8fgh

Go back to Iron Binding Sites List in 8fgh
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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:33.5
occ:1.00
 FE B:HEM801 0.0 33.5 1.0
ND B:HEM801 2.0 25.5 1.0
NB B:HEM801 2.0 31.7 1.0
NA B:HEM801 2.0 37.9 1.0
NC B:HEM801 2.1 32.8 1.0
SG B:CYS420 2.3 31.2 1.0
C4D B:HEM801 3.0 32.9 1.0
C1A B:HEM801 3.0 32.0 1.0
C1B B:HEM801 3.0 38.2 1.0
C1D B:HEM801 3.0 35.4 1.0
C4B B:HEM801 3.1 40.4 1.0
C4A B:HEM801 3.1 41.9 1.0
C4C B:HEM801 3.1 30.2 1.0
C1C B:HEM801 3.1 23.0 1.0
CB B:CYS420 3.3 35.7 1.0
CHA B:HEM801 3.4 30.4 1.0
CHB B:HEM801 3.4 44.3 1.0
CHD B:HEM801 3.4 31.1 1.0
CHC B:HEM801 3.5 31.0 1.0
C04 B:XW5802 4.1 38.5 1.0
CA B:CYS420 4.1 27.8 1.0
O07 B:XW5802 4.2 41.5 1.0
C3D B:HEM801 4.2 30.8 1.0
C2D B:HEM801 4.2 27.4 1.0
C2B B:HEM801 4.2 28.4 1.0
C3B B:HEM801 4.3 35.2 1.0
C2A B:HEM801 4.3 37.5 1.0
C3A B:HEM801 4.3 34.1 1.0
C3C B:HEM801 4.3 24.7 1.0
C2C B:HEM801 4.4 33.9 1.0
C05 B:XW5802 4.4 38.8 1.0
NE1 B:TRP414 4.4 41.0 1.0
C03 B:XW5802 4.4 40.3 1.0
N B:GLY422 4.8 40.4 1.0
C08 B:XW5802 4.8 33.5 1.0
C B:CYS420 4.9 33.1 1.0
C06 B:XW5802 4.9 52.2 1.0
C02 B:XW5802 4.9 41.8 1.0
N B:VAL421 4.9 31.5 1.0
CD1 B:TRP414 5.0 43.9 1.0

Iron binding site 3 out of 4 in 8fgh

Go back to Iron Binding Sites List in 8fgh
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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe801

b:33.7
occ:1.00
 FE C:HEM801 0.0 33.7 1.0
ND C:HEM801 2.0 25.5 1.0
NB C:HEM801 2.0 40.9 1.0
NC C:HEM801 2.0 47.4 1.0
NA C:HEM801 2.1 41.5 1.0
SG C:CYS420 2.3 32.1 1.0
C4B C:HEM801 3.0 40.5 1.0
C4D C:HEM801 3.0 28.5 1.0
C1D C:HEM801 3.0 35.6 1.0
C1B C:HEM801 3.0 46.0 1.0
C4C C:HEM801 3.1 45.0 1.0
C1C C:HEM801 3.1 43.8 1.0
C1A C:HEM801 3.1 34.4 1.0
C4A C:HEM801 3.1 41.3 1.0
CB C:CYS420 3.3 36.2 1.0
CHD C:HEM801 3.4 42.6 1.0
CHC C:HEM801 3.4 44.2 1.0
CHA C:HEM801 3.4 36.6 1.0
CHB C:HEM801 3.5 43.6 1.0
C04 C:XW5803 4.1 42.9 1.0
CA C:CYS420 4.1 30.3 1.0
C3B C:HEM801 4.2 32.5 1.0
C2B C:HEM801 4.2 36.2 1.0
C3D C:HEM801 4.2 29.1 1.0
C2D C:HEM801 4.2 29.7 1.0
O07 C:XW5803 4.2 46.0 1.0
C3C C:HEM801 4.3 39.8 1.0
C03 C:XW5803 4.3 42.2 1.0
C2C C:HEM801 4.3 41.6 1.0
C2A C:HEM801 4.3 43.3 1.0
C3A C:HEM801 4.4 45.2 1.0
C05 C:XW5803 4.4 45.9 1.0
NE1 C:TRP414 4.4 39.0 1.0
C08 C:XW5803 4.7 50.1 1.0
C02 C:XW5803 4.8 37.7 1.0
C06 C:XW5803 4.8 50.0 1.0
N C:GLY422 4.8 34.8 1.0
C C:CYS420 4.8 25.6 1.0
N01 C:XW5803 5.0 40.1 1.0

Iron binding site 4 out of 4 in 8fgh

Go back to Iron Binding Sites List in 8fgh
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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe802

b:42.9
occ:1.00
 FE D:HEM802 0.0 42.9 1.0
ND D:HEM802 2.0 33.4 1.0
NC D:HEM802 2.0 43.0 1.0
NB D:HEM802 2.1 37.3 1.0
NA D:HEM802 2.1 41.4 1.0
SG D:CYS420 2.4 38.4 1.0
C1D D:HEM802 3.0 37.5 1.0
C4C D:HEM802 3.0 37.7 1.0
C1C D:HEM802 3.0 36.7 1.0
C4D D:HEM802 3.0 45.0 1.0
C1A D:HEM802 3.1 34.0 1.0
C4B D:HEM802 3.1 39.7 1.0
C4A D:HEM802 3.1 34.8 1.0
C1B D:HEM802 3.2 43.3 1.0
CHD D:HEM802 3.4 38.2 1.0
CHC D:HEM802 3.4 34.9 1.0
CHA D:HEM802 3.5 34.1 1.0
CHB D:HEM802 3.5 38.8 1.0
CB D:CYS420 3.5 36.3 1.0
C04 D:XW5804 4.0 45.8 1.0
C03 D:XW5804 4.2 39.4 1.0
C2D D:HEM802 4.2 29.8 1.0
O07 D:XW5804 4.2 42.6 1.0
C3D D:HEM802 4.2 43.6 1.0
CA D:CYS420 4.2 31.4 1.0
C3C D:HEM802 4.2 41.1 1.0
C2C D:HEM802 4.3 39.5 1.0
C05 D:XW5804 4.3 46.2 1.0
C2A D:HEM802 4.4 46.0 1.0
C3A D:HEM802 4.4 41.4 1.0
C3B D:HEM802 4.4 42.9 1.0
C2B D:HEM802 4.4 42.2 1.0
NE1 D:TRP414 4.5 35.5 1.0
C02 D:XW5804 4.7 37.0 1.0
C06 D:XW5804 4.8 42.2 1.0
N D:GLY422 4.8 36.4 1.0
C08 D:XW5804 4.9 44.0 1.0
N01 D:XW5804 4.9 44.2 1.0
C D:CYS420 5.0 26.0 1.0

Reference:

D.Vasu, H.T.Do, H.Li, C.D.Hardy, A.Awasthi, T.L.Poulos, R.B.Silverman. Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem. V. 66 9934 2023.
ISSN: ISSN 0022-2623
PubMed: 37433128
DOI: 10.1021/ACS.JMEDCHEM.3C00782
Page generated: Sat Aug 10 03:45:58 2024

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