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Iron in PDB 4v3w: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 3-Fluorophenethyl)Ethan-1-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 3-Fluorophenethyl)Ethan-1-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 3-Fluorophenethyl)Ethan-1-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 3-Fluorophenethyl)Ethan-1-Amine, PDB code: 4v3w 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) 91.72 / 2.13
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.837, 110.250, 164.318, 90.00, 90.00, 90.00
R / Rfree (%) 20.574 / 26.456

Other elements in 4v3w:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 3-Fluorophenethyl)Ethan-1-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 3-Fluorophenethyl)Ethan-1-Amine (pdb code 4v3w). 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 Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 3-Fluorophenethyl)Ethan-1-Amine, PDB code: 4v3w:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4v3w

Go back to Iron Binding Sites List in 4v3w
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 3-Fluorophenethyl)Ethan-1-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 Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 3-Fluorophenethyl)Ethan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:40.4
occ:1.00
 FE A:HEM750 0.0 40.4 1.0
ND A:HEM750 1.9 39.7 1.0
N01 A:E2Z800 2.0 42.3 1.0
NA A:HEM750 2.0 40.2 1.0
NC A:HEM750 2.1 40.2 1.0
NB A:HEM750 2.1 41.2 1.0
SG A:CYS415 2.2 40.7 1.0
C02 A:E2Z800 2.9 40.6 1.0
C4D A:HEM750 2.9 40.1 1.0
C1D A:HEM750 2.9 40.0 1.0
C1A A:HEM750 3.0 39.9 1.0
C1B A:HEM750 3.0 42.4 1.0
C4A A:HEM750 3.0 40.6 1.0
C4C A:HEM750 3.0 39.7 1.0
C4B A:HEM750 3.1 40.1 1.0
C05 A:E2Z800 3.1 41.5 1.0
C1C A:HEM750 3.1 40.9 1.0
CB A:CYS415 3.4 39.2 1.0
CHD A:HEM750 3.4 40.6 1.0
CHA A:HEM750 3.4 40.2 1.0
CHB A:HEM750 3.4 40.5 1.0
CHC A:HEM750 3.5 40.4 1.0
N03 A:E2Z800 4.0 41.6 1.0
C2D A:HEM750 4.2 39.2 1.0
C3D A:HEM750 4.2 40.8 1.0
CA A:CYS415 4.2 39.5 1.0
C04 A:E2Z800 4.2 41.0 1.0
C3A A:HEM750 4.2 39.4 1.0
C2A A:HEM750 4.2 40.4 1.0
C3C A:HEM750 4.2 40.5 1.0
C2B A:HEM750 4.3 42.5 1.0
C2C A:HEM750 4.3 41.0 1.0
C3B A:HEM750 4.3 41.8 1.0
NE1 A:TRP409 4.4 35.6 1.0
O A:HOH2055 4.5 64.6 1.0
C A:CYS415 4.9 40.6 1.0

Iron binding site 2 out of 2 in 4v3w

Go back to Iron Binding Sites List in 4v3w
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 3-Fluorophenethyl)Ethan-1-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 Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 3-Fluorophenethyl)Ethan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:33.5
occ:1.00
 FE B:HEM750 0.0 33.5 1.0
ND B:HEM750 1.9 33.7 1.0
NA B:HEM750 2.0 34.8 1.0
NB B:HEM750 2.0 34.1 1.0
N01 B:E2Z800 2.0 38.5 1.0
NC B:HEM750 2.1 33.0 1.0
SG B:CYS415 2.4 34.4 1.0
C4D B:HEM750 2.9 34.5 1.0
C1D B:HEM750 2.9 33.7 1.0
C05 B:E2Z800 3.0 38.8 1.0
C1A B:HEM750 3.0 35.4 1.0
C02 B:E2Z800 3.0 36.9 1.0
C4B B:HEM750 3.0 34.2 1.0
C1B B:HEM750 3.0 34.9 1.0
C4A B:HEM750 3.0 35.4 1.0
C4C B:HEM750 3.0 32.7 1.0
C1C B:HEM750 3.1 32.9 1.0
CB B:CYS415 3.3 34.5 1.0
CHA B:HEM750 3.4 34.9 1.0
CHD B:HEM750 3.4 33.1 1.0
CHC B:HEM750 3.4 33.5 1.0
CHB B:HEM750 3.4 35.4 1.0
N03 B:E2Z800 4.0 38.3 1.0
C04 B:E2Z800 4.2 38.0 1.0
C3D B:HEM750 4.2 35.0 1.0
C2D B:HEM750 4.2 34.0 1.0
CA B:CYS415 4.2 35.6 1.0
C2A B:HEM750 4.2 36.5 1.0
C3A B:HEM750 4.2 36.4 1.0
C3C B:HEM750 4.2 32.6 1.0
C2B B:HEM750 4.2 35.1 1.0
C3B B:HEM750 4.3 34.9 1.0
C2C B:HEM750 4.3 32.8 1.0
NE1 B:TRP409 4.5 30.3 1.0
O B:HOH2062 4.8 52.6 1.0
N B:GLY417 4.8 39.2 1.0
C B:CYS415 4.9 36.6 1.0
N B:VAL416 5.0 37.1 1.0

Reference:

P.Mukherjee, H.Li, I.F.Sevrioukova, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Novel 2,4-Disubstituted Pyrimidines As Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25489882
DOI: 10.1021/JM501719E
Page generated: Tue Aug 5 16:32:35 2025

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