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Iron in PDB 6ngd: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngd 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) 50.04 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.530, 121.970, 164.640, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 23.9

Other elements in 6ngd:

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

Fluorine (F) 6 atoms
Zinc (Zn) 1 atom

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-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 6ngd). 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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 6ngd:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6ngd

Go back to Iron Binding Sites List in 6ngd
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:29.7
occ:1.00
 FE A:HEM801 0.0 29.7 1.0
NB A:HEM801 2.0 24.7 1.0
ND A:HEM801 2.0 25.4 1.0
NA A:HEM801 2.1 29.9 1.0
NC A:HEM801 2.1 25.6 1.0
SG A:CYS420 2.4 31.1 1.0
C4B A:HEM801 3.0 37.4 1.0
C4D A:HEM801 3.0 28.6 1.0
C1D A:HEM801 3.1 29.8 1.0
C1C A:HEM801 3.1 28.9 1.0
C1B A:HEM801 3.1 34.5 1.0
C1A A:HEM801 3.1 30.5 1.0
C4A A:HEM801 3.1 32.1 1.0
C4C A:HEM801 3.1 21.4 1.0
CB A:CYS420 3.3 25.0 1.0
CHC A:HEM801 3.4 31.5 1.0
CHA A:HEM801 3.4 29.0 1.0
CHD A:HEM801 3.4 29.7 1.0
CHB A:HEM801 3.5 37.3 1.0
C03 A:KMS803 4.1 30.5 1.0
CA A:CYS420 4.1 29.5 1.0
C04 A:KMS803 4.1 29.9 1.0
C3B A:HEM801 4.2 34.4 1.0
C2D A:HEM801 4.2 23.3 1.0
C3D A:HEM801 4.2 30.3 1.0
C2B A:HEM801 4.3 28.6 1.0
C07 A:KMS803 4.3 25.5 1.0
C2A A:HEM801 4.3 32.0 1.0
C2C A:HEM801 4.3 21.7 1.0
C3A A:HEM801 4.3 33.3 1.0
C3C A:HEM801 4.3 22.0 1.0
NE1 A:TRP414 4.4 28.4 1.0
C02 A:KMS803 4.7 32.6 1.0
C05 A:KMS803 4.7 40.7 1.0
N A:GLY422 4.8 30.4 1.0
C A:CYS420 4.9 29.7 1.0
N A:VAL421 5.0 31.6 1.0
CD1 A:TRP414 5.0 26.6 1.0

Iron binding site 2 out of 2 in 6ngd

Go back to Iron Binding Sites List in 6ngd
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-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-(5-(3-(Dimethylamino)Propyl)-2,3,4- Trifluorophenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe802

b:30.6
occ:1.00
 FE B:HEM802 0.0 30.6 1.0
NA B:HEM802 2.1 36.1 1.0
ND B:HEM802 2.1 30.4 1.0
NC B:HEM802 2.1 24.0 1.0
NB B:HEM802 2.1 33.0 1.0
SG B:CYS420 2.4 31.7 1.0
C4B B:HEM802 3.0 36.2 1.0
C1C B:HEM802 3.1 34.2 1.0
C4D B:HEM802 3.1 33.5 1.0
C1A B:HEM802 3.1 32.1 1.0
C1D B:HEM802 3.1 32.3 1.0
C4A B:HEM802 3.1 36.7 1.0
C4C B:HEM802 3.1 24.2 1.0
C1B B:HEM802 3.1 33.6 1.0
CB B:CYS420 3.2 24.9 1.0
CHC B:HEM802 3.4 36.3 1.0
CHA B:HEM802 3.5 28.8 1.0
CHD B:HEM802 3.5 29.8 1.0
CHB B:HEM802 3.5 32.4 1.0
CA B:CYS420 4.1 28.8 1.0
C04 B:KMS804 4.1 35.2 1.0
C03 B:KMS804 4.2 36.8 1.0
NE1 B:TRP414 4.2 30.2 1.0
C07 B:KMS804 4.2 34.7 1.0
C3B B:HEM802 4.3 33.3 1.0
C3D B:HEM802 4.3 34.9 1.0
C2D B:HEM802 4.3 32.7 1.0
C2C B:HEM802 4.3 32.5 1.0
C2A B:HEM802 4.3 33.0 1.0
C2B B:HEM802 4.3 36.1 1.0
C3A B:HEM802 4.3 37.5 1.0
C3C B:HEM802 4.3 23.3 1.0
C05 B:KMS804 4.7 35.5 1.0
C02 B:KMS804 4.8 32.9 1.0
N B:GLY422 4.8 32.7 1.0
C B:CYS420 4.9 34.0 1.0
CD1 B:TRP414 4.9 29.0 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Wed Aug 7 03:09:59 2024

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