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

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

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine, PDB code: 8fgi 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) 50.07 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.205, 122.555, 164.56, 90, 90, 90
R / Rfree (%) 16.3 / 20.5

Other elements in 8fgi:

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

Zinc (Zn) 1 atom
Fluorine (F) 4 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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine (pdb code 8fgi). 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 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine, PDB code: 8fgi:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 8fgi

Go back to Iron Binding Sites List in 8fgi
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:24.4
occ:1.00
 FE A:HEM801 0.0 24.4 1.0
ND A:HEM801 2.0 20.3 1.0
NB A:HEM801 2.0 23.3 1.0
NA A:HEM801 2.1 21.9 1.0
NC A:HEM801 2.1 20.6 1.0
SG A:CYS420 2.4 24.6 1.0
C4D A:HEM801 3.0 27.0 1.0
C1D A:HEM801 3.0 24.4 1.0
C4B A:HEM801 3.1 22.4 1.0
C1A A:HEM801 3.1 25.8 1.0
C1C A:HEM801 3.1 21.2 1.0
C1B A:HEM801 3.1 28.9 1.0
C4C A:HEM801 3.1 21.1 1.0
C4A A:HEM801 3.1 23.6 1.0
CHA A:HEM801 3.4 21.3 1.0
CHC A:HEM801 3.4 22.1 1.0
CHD A:HEM801 3.4 24.8 1.0
CB A:CYS420 3.4 20.6 1.0
CHB A:HEM801 3.5 26.9 1.0
C05 A:V80803 3.9 28.2 1.0
C06 A:V80803 4.0 31.3 1.0
C04 A:V80803 4.1 28.1 1.0
CA A:CYS420 4.1 19.3 1.0
C3D A:HEM801 4.2 28.0 1.0
C2D A:HEM801 4.2 22.1 1.0
C3B A:HEM801 4.3 23.9 1.0
C2B A:HEM801 4.3 25.5 1.0
C2A A:HEM801 4.3 32.1 1.0
C2C A:HEM801 4.3 19.7 1.0
C3C A:HEM801 4.3 22.7 1.0
C3A A:HEM801 4.3 30.2 1.0
N01 A:V80803 4.4 21.3 1.0
NE1 A:TRP414 4.4 22.7 1.0
N03 A:V80803 4.4 26.3 1.0
C08 A:V80803 4.5 37.4 1.0
C02 A:V80803 4.5 27.2 1.0
C07 A:V80803 4.7 24.4 1.0
N A:GLY422 4.8 27.5 1.0
C A:CYS420 4.9 16.5 1.0

Iron binding site 2 out of 2 in 8fgi

Go back to Iron Binding Sites List in 8fgi
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-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-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:26.4
occ:1.00
 FE B:HEM801 0.0 26.4 1.0
ND B:HEM801 2.0 22.8 1.0
NA B:HEM801 2.1 32.4 1.0
NB B:HEM801 2.1 28.7 1.0
NC B:HEM801 2.1 24.6 1.0
SG B:CYS420 2.3 23.8 1.0
C4D B:HEM801 3.0 28.7 1.0
C1A B:HEM801 3.1 28.1 1.0
C1B B:HEM801 3.1 28.8 1.0
C1D B:HEM801 3.1 27.4 1.0
C4B B:HEM801 3.1 29.1 1.0
C4A B:HEM801 3.1 33.3 1.0
C1C B:HEM801 3.1 26.3 1.0
C4C B:HEM801 3.2 22.4 1.0
CB B:CYS420 3.3 26.0 1.0
CHA B:HEM801 3.4 21.0 1.0
CHB B:HEM801 3.4 34.0 1.0
CHC B:HEM801 3.5 30.0 1.0
CHD B:HEM801 3.5 24.8 1.0
C05 B:V80803 3.9 30.7 1.0
C06 B:V80803 4.1 37.3 1.0
CA B:CYS420 4.1 19.6 1.0
C04 B:V80803 4.2 32.6 1.0
C3D B:HEM801 4.2 30.1 1.0
C2D B:HEM801 4.3 21.9 1.0
C2B B:HEM801 4.3 28.9 1.0
C3B B:HEM801 4.3 30.1 1.0
C2A B:HEM801 4.3 29.8 1.0
C3A B:HEM801 4.3 34.9 1.0
C3C B:HEM801 4.4 23.2 1.0
C2C B:HEM801 4.4 31.0 1.0
NE1 B:TRP414 4.4 25.5 1.0
C08 B:V80803 4.5 45.0 1.0
N01 B:V80803 4.5 32.6 1.0
N03 B:V80803 4.6 32.5 1.0
C02 B:V80803 4.8 33.0 1.0
C07 B:V80803 4.8 38.7 1.0
N B:GLY422 4.8 29.7 1.0
C B:CYS420 4.9 20.6 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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