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Iron in PDB 4d32: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine, PDB code: 4d32 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) 38.573 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.650, 111.540, 164.440, 90.00, 90.00, 90.00
R / Rfree (%) 19.22 / 26.14

Other elements in 4d32:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-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 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine (pdb code 4d32). 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 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine, PDB code: 4d32:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4d32

Go back to Iron Binding Sites List in 4d32
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-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 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:22.8
occ:1.00
 FE A:HEM750 0.0 22.8 1.0
NA A:HEM750 2.0 30.8 1.0
ND A:HEM750 2.1 34.8 1.0
NB A:HEM750 2.1 22.9 1.0
NC A:HEM750 2.1 31.6 1.0
N01 A:7F5800 2.3 29.8 1.0
SG A:CYS415 2.4 30.0 1.0
C4D A:HEM750 3.1 36.4 1.0
C1B A:HEM750 3.1 17.1 1.0
C4A A:HEM750 3.1 23.2 1.0
C1D A:HEM750 3.1 43.7 1.0
C1A A:HEM750 3.1 31.0 1.0
C4B A:HEM750 3.1 30.6 1.0
C4C A:HEM750 3.1 31.5 1.0
C1C A:HEM750 3.1 31.3 1.0
C02 A:7F5800 3.2 28.0 1.0
CB A:CYS415 3.3 32.9 1.0
C05 A:7F5800 3.3 33.2 1.0
CHB A:HEM750 3.4 15.3 1.0
CHA A:HEM750 3.4 34.9 1.0
CHD A:HEM750 3.4 40.6 1.0
CHC A:HEM750 3.5 31.6 1.0
CA A:CYS415 4.0 20.8 1.0
C2B A:HEM750 4.3 25.5 1.0
C3D A:HEM750 4.3 37.7 1.0
C3B A:HEM750 4.3 27.6 1.0
C3A A:HEM750 4.3 20.3 1.0
C2A A:HEM750 4.3 30.4 1.0
C2D A:HEM750 4.3 33.8 1.0
C3C A:HEM750 4.3 34.8 1.0
C2C A:HEM750 4.3 31.9 1.0
N03 A:7F5800 4.4 35.0 1.0
C04 A:7F5800 4.5 31.8 1.0
NE1 A:TRP409 4.5 11.7 1.0
C A:CYS415 4.7 22.2 1.0
N A:GLY417 4.9 16.6 1.0
N A:VAL416 5.0 26.4 1.0

Iron binding site 2 out of 2 in 4d32

Go back to Iron Binding Sites List in 4d32
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-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 3-(3-Fluorophenyl)-N-2-(2-(5-Methyl-1H- Imidazol-1-Yl)Pyrimidin-4-Yl)Ethylpropan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:20.1
occ:1.00
 FE B:HEM750 0.0 20.1 1.0
ND B:HEM750 1.9 19.8 1.0
NB B:HEM750 2.0 15.2 1.0
NC B:HEM750 2.0 27.6 1.0
NA B:HEM750 2.1 44.5 1.0
N01 B:7F5800 2.3 21.0 1.0
SG B:CYS415 2.5 27.2 1.0
C1D B:HEM750 3.0 28.7 1.0
C4D B:HEM750 3.0 28.2 1.0
C4C B:HEM750 3.0 28.3 1.0
C1B B:HEM750 3.0 33.1 1.0
C02 B:7F5800 3.1 7.8 1.0
C4A B:HEM750 3.1 31.9 1.0
C1A B:HEM750 3.1 42.0 1.0
C1C B:HEM750 3.1 22.6 1.0
C4B B:HEM750 3.1 28.5 1.0
CHD B:HEM750 3.3 33.0 1.0
C05 B:7F5800 3.3 21.8 1.0
CB B:CYS415 3.4 12.4 1.0
CHB B:HEM750 3.4 34.0 1.0
CHA B:HEM750 3.4 30.7 1.0
CHC B:HEM750 3.5 26.0 1.0
CA B:CYS415 4.1 11.1 1.0
C2D B:HEM750 4.2 26.4 1.0
C3D B:HEM750 4.2 25.0 1.0
C3C B:HEM750 4.2 27.5 1.0
N03 B:7F5800 4.3 32.8 1.0
C2B B:HEM750 4.3 23.4 1.0
C3A B:HEM750 4.3 33.4 1.0
C2A B:HEM750 4.3 41.6 1.0
C2C B:HEM750 4.3 23.9 1.0
C3B B:HEM750 4.3 17.8 1.0
C04 B:7F5800 4.4 25.0 1.0
NE1 B:TRP409 4.7 19.7 1.0
C B:CYS415 4.9 22.1 1.0
N B:GLY417 5.0 25.7 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 09:42:52 2025

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