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Iron in PDB 4d3a: Structure of Bovine Endothelial 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 Bovine Endothelial 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 Bovine Endothelial 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 Bovine Endothelial 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: 4d3a was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.988 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.623, 105.877, 155.952, 90.00, 90.00, 90.00
R / Rfree (%) 16.21 / 21.04

Other elements in 4d3a:

The structure of Structure of Bovine Endothelial 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
Arsenic (As) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bovine Endothelial 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 4d3a). 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 Bovine Endothelial 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: 4d3a:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4d3a

Go back to Iron Binding Sites List in 4d3a
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:Fe500

b:17.0
occ:1.00
 FE A:HEM500 0.0 17.0 1.0
NC A:HEM500 2.0 17.1 1.0
NB A:HEM500 2.0 10.0 1.0
ND A:HEM500 2.0 16.3 1.0
NA A:HEM500 2.1 17.4 1.0
N01 A:7F5800 2.3 22.4 1.0
SG A:CYS186 2.3 16.2 1.0
C4C A:HEM500 3.0 15.1 1.0
C1D A:HEM500 3.1 18.4 1.0
C1B A:HEM500 3.1 14.5 1.0
C1C A:HEM500 3.1 17.6 1.0
C4A A:HEM500 3.1 18.0 1.0
C4D A:HEM500 3.1 18.8 1.0
C4B A:HEM500 3.1 18.3 1.0
C1A A:HEM500 3.1 19.7 1.0
C02 A:7F5800 3.2 26.2 1.0
CB A:CYS186 3.3 22.3 1.0
C05 A:7F5800 3.3 26.1 1.0
CHD A:HEM500 3.4 13.2 1.0
CHA A:HEM500 3.4 18.1 1.0
CHC A:HEM500 3.4 18.3 1.0
CHB A:HEM500 3.4 14.2 1.0
CA A:CYS186 4.1 17.0 1.0
C3C A:HEM500 4.3 16.1 1.0
C2C A:HEM500 4.3 15.4 1.0
C2B A:HEM500 4.3 17.4 1.0
C3A A:HEM500 4.3 19.9 1.0
C3B A:HEM500 4.3 19.7 1.0
C2D A:HEM500 4.3 22.9 1.0
C3D A:HEM500 4.3 21.0 1.0
C2A A:HEM500 4.3 22.7 1.0
N03 A:7F5800 4.3 25.7 1.0
C04 A:7F5800 4.4 25.6 1.0
NE1 A:TRP180 4.5 16.0 1.0
C A:CYS186 4.8 20.6 1.0
N A:GLY188 4.9 19.2 1.0
N A:VAL187 5.0 18.5 1.0

Iron binding site 2 out of 2 in 4d3a

Go back to Iron Binding Sites List in 4d3a
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:Fe500

b:20.1
occ:1.00
 FE B:HEM500 0.0 20.1 1.0
ND B:HEM500 2.0 17.3 1.0
NC B:HEM500 2.1 20.9 1.0
NB B:HEM500 2.1 17.1 1.0
NA B:HEM500 2.1 18.0 1.0
SG B:CYS186 2.3 24.9 1.0
N01 B:7F5800 2.3 21.3 1.0
C1D B:HEM500 3.0 19.4 1.0
C4C B:HEM500 3.0 19.6 1.0
C4D B:HEM500 3.1 24.1 1.0
C1C B:HEM500 3.1 23.3 1.0
C1A B:HEM500 3.1 21.4 1.0
C4B B:HEM500 3.1 21.7 1.0
C1B B:HEM500 3.1 20.6 1.0
C4A B:HEM500 3.1 17.3 1.0
C02 B:7F5800 3.2 22.2 1.0
C05 B:7F5800 3.2 21.5 1.0
CB B:CYS186 3.3 17.3 1.0
CHD B:HEM500 3.4 17.3 1.0
CHA B:HEM500 3.4 20.8 1.0
CHC B:HEM500 3.5 25.0 1.0
CHB B:HEM500 3.5 17.6 1.0
CA B:CYS186 4.0 18.6 1.0
C2D B:HEM500 4.3 19.4 1.0
C3C B:HEM500 4.3 26.0 1.0
C3D B:HEM500 4.3 23.5 1.0
C2C B:HEM500 4.3 26.9 1.0
N03 B:7F5800 4.3 22.6 1.0
C2A B:HEM500 4.4 24.8 1.0
C3A B:HEM500 4.4 20.2 1.0
C3B B:HEM500 4.4 18.8 1.0
C2B B:HEM500 4.4 19.2 1.0
C04 B:7F5800 4.4 21.7 1.0
NE1 B:TRP180 4.4 22.9 1.0
C B:CYS186 4.8 18.3 1.0
N B:GLY188 4.8 20.5 1.0
N B:VAL187 5.0 19.1 1.0
CD1 B:TRP180 5.0 22.6 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: Mon Aug 5 01:07:47 2024

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