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Iron in PDB 8fgv: Structure of Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase H692F 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 Rat Neuronal Nitric Oxide Synthase H692F 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 Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine, PDB code: 8fgv 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) 38.67 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.143, 112.41, 164.711, 90, 90, 90
R / Rfree (%) 20.1 / 24.6

Other elements in 8fgv:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase H692F 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) 4 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine (pdb code 8fgv). 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 H692F Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine, PDB code: 8fgv:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 8fgv

Go back to Iron Binding Sites List in 8fgv
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase H692F 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 Rat Neuronal Nitric Oxide Synthase H692F 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:39.2
occ:1.00
 FE A:HEM801 0.0 39.2 1.0
ND A:HEM801 2.0 35.9 1.0
NB A:HEM801 2.1 41.3 1.0
NC A:HEM801 2.1 34.2 1.0
NA A:HEM801 2.1 45.1 1.0
SG A:CYS415 2.4 38.1 1.0
C1D A:HEM801 3.0 46.2 1.0
C4C A:HEM801 3.0 39.2 1.0
C1B A:HEM801 3.1 47.8 1.0
C4D A:HEM801 3.1 49.3 1.0
C4A A:HEM801 3.1 47.5 1.0
C4B A:HEM801 3.1 47.9 1.0
C1C A:HEM801 3.1 33.1 1.0
C1A A:HEM801 3.2 46.4 1.0
CB A:CYS415 3.3 37.5 1.0
CHD A:HEM801 3.3 42.3 1.0
CHB A:HEM801 3.4 42.1 1.0
CHA A:HEM801 3.5 43.0 1.0
CHC A:HEM801 3.5 35.1 1.0
CA A:CYS415 4.1 38.1 1.0
C2D A:HEM801 4.2 42.3 1.0
C05 A:XW5802 4.2 46.2 1.0
C3D A:HEM801 4.3 42.6 1.0
C2B A:HEM801 4.3 51.3 1.0
C3B A:HEM801 4.3 47.2 1.0
C3C A:HEM801 4.3 37.2 1.0
C3A A:HEM801 4.3 47.4 1.0
C04 A:XW5802 4.3 39.8 1.0
C2C A:HEM801 4.4 40.4 1.0
C2A A:HEM801 4.4 55.6 1.0
NE1 A:TRP409 4.5 37.4 1.0
C06 A:XW5802 4.5 61.8 1.0
C03 A:XW5802 4.7 45.3 1.0
N A:GLY417 4.7 44.6 1.0
O07 A:XW5802 4.7 53.0 1.0
C A:CYS415 4.8 39.8 1.0
N01 A:XW5802 4.8 52.6 1.0
C02 A:XW5802 4.9 45.0 1.0
N A:VAL416 4.9 41.8 1.0

Iron binding site 2 out of 2 in 8fgv

Go back to Iron Binding Sites List in 8fgv
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase H692F 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 Rat Neuronal Nitric Oxide Synthase H692F 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:Fe802

b:40.4
occ:1.00
 FE B:HEM802 0.0 40.4 1.0
ND B:HEM802 2.0 33.3 1.0
NB B:HEM802 2.1 36.6 1.0
NA B:HEM802 2.1 36.9 1.0
NC B:HEM802 2.1 37.9 1.0
SG B:CYS415 2.4 34.0 1.0
C4B B:HEM802 3.0 42.1 1.0
C1D B:HEM802 3.0 47.1 1.0
C4D B:HEM802 3.1 41.4 1.0
C1C B:HEM802 3.1 31.5 1.0
C1B B:HEM802 3.1 45.5 1.0
C1A B:HEM802 3.1 42.8 1.0
C4C B:HEM802 3.1 39.7 1.0
C4A B:HEM802 3.1 35.9 1.0
CB B:CYS415 3.3 34.5 1.0
CHC B:HEM802 3.4 39.1 1.0
CHA B:HEM802 3.4 36.1 1.0
CHD B:HEM802 3.4 45.9 1.0
CHB B:HEM802 3.5 35.1 1.0
C05 B:XW5803 4.0 53.5 1.0
CA B:CYS415 4.1 31.9 1.0
C06 B:XW5803 4.2 58.0 1.0
C2D B:HEM802 4.3 49.6 1.0
C3D B:HEM802 4.3 41.0 1.0
C3B B:HEM802 4.3 38.1 1.0
C2B B:HEM802 4.3 49.6 1.0
C04 B:XW5803 4.3 49.6 1.0
C2A B:HEM802 4.4 43.3 1.0
C3A B:HEM802 4.4 47.7 1.0
C2C B:HEM802 4.4 37.1 1.0
C3C B:HEM802 4.4 34.7 1.0
NE1 B:TRP409 4.4 38.2 1.0
N01 B:XW5803 4.5 48.6 1.0
C09 B:XW5803 4.6 56.3 1.0
C03 B:XW5803 4.7 43.0 1.0
N B:GLY417 4.8 42.3 1.0
C B:CYS415 4.8 33.9 1.0
C02 B:XW5803 4.8 42.1 1.0
O07 B:XW5803 4.8 51.0 1.0
C08 B:XW5803 4.8 53.2 1.0
N B:VAL416 4.9 32.8 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 03:54:43 2024

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