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Iron in PDB 8fge: Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride, PDB code: 8fge 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) 46.73 / 1.89
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 48.953, 113.846, 163.63, 90, 90, 90
R / Rfree (%) 20.9 / 24.8

Other elements in 8fge:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride 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 Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride (pdb code 8fge). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride, PDB code: 8fge:

Iron binding site 1 out of 1 in 8fge

Go back to Iron Binding Sites List in 8fge
Iron binding site 1 out of 1 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride


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 R349A Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino) Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:45.0
occ:1.00
 FE A:HEM801 0.0 45.0 1.0
ND A:HEM801 2.1 41.8 1.0
NB A:HEM801 2.1 47.9 1.0
NA A:HEM801 2.1 46.9 1.0
NC A:HEM801 2.1 42.7 1.0
SG A:CYS415 2.3 39.4 1.0
C4D A:HEM801 3.0 41.7 1.0
C1D A:HEM801 3.1 43.1 1.0
C1B A:HEM801 3.1 53.2 1.0
C4B A:HEM801 3.1 53.7 1.0
C1A A:HEM801 3.1 51.5 1.0
C4C A:HEM801 3.1 41.6 1.0
C4A A:HEM801 3.1 44.5 1.0
C1C A:HEM801 3.2 47.4 1.0
CB A:CYS415 3.2 40.9 1.0
CHA A:HEM801 3.4 49.2 1.0
CHD A:HEM801 3.5 33.4 1.0
CHB A:HEM801 3.5 42.4 1.0
CHC A:HEM801 3.5 52.9 1.0
CA A:CYS415 4.0 43.5 1.0
C03 A:XVA803 4.2 48.3 1.0
C04 A:XVA803 4.2 53.6 1.0
C2D A:HEM801 4.3 42.9 1.0
C3D A:HEM801 4.3 39.8 1.0
NE1 A:TRP409 4.3 45.9 1.0
C3B A:HEM801 4.3 55.0 1.0
C2B A:HEM801 4.3 46.4 1.0
C2A A:HEM801 4.3 51.5 1.0
C3A A:HEM801 4.3 50.5 1.0
C3C A:HEM801 4.4 41.4 1.0
C2C A:HEM801 4.4 47.8 1.0
C07 A:XVA803 4.5 50.4 1.0
F12 A:XVA803 4.5 105.2 1.0
C02 A:XVA803 4.7 49.2 1.0
C05 A:XVA803 4.7 58.2 1.0
C A:CYS415 4.7 36.8 1.0
N A:GLY417 4.8 47.2 1.0
N A:VAL416 4.9 42.5 1.0
CD1 A:TRP409 4.9 44.3 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 03:44:25 2024

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