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Iron in PDB 4d37: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine, PDB code: 4d37 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) 63.047 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.240, 106.380, 156.550, 90.00, 90.00, 90.00
R / Rfree (%) 18.15 / 22.92

Other elements in 4d37:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine 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 N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine (pdb code 4d37). 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 N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine, PDB code: 4d37:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4d37

Go back to Iron Binding Sites List in 4d37
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine


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 N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:29.4
occ:1.00
 FE A:HEM500 0.0 29.4 1.0
ND A:HEM500 2.0 19.2 1.0
NB A:HEM500 2.0 17.1 1.0
NC A:HEM500 2.0 30.1 1.0
NA A:HEM500 2.0 27.3 1.0
N01 A:9HL800 2.2 37.6 1.0
SG A:CYS186 2.3 31.4 1.0
C4C A:HEM500 3.0 32.4 1.0
C1D A:HEM500 3.0 25.4 1.0
C1B A:HEM500 3.0 24.9 1.0
C02 A:9HL800 3.1 36.1 1.0
C4A A:HEM500 3.1 24.8 1.0
C4D A:HEM500 3.1 26.4 1.0
C1A A:HEM500 3.1 29.4 1.0
C4B A:HEM500 3.1 25.6 1.0
C1C A:HEM500 3.1 21.9 1.0
CB A:CYS186 3.3 32.7 1.0
C05 A:9HL800 3.3 36.4 1.0
CHD A:HEM500 3.4 29.1 1.0
CHB A:HEM500 3.4 26.3 1.0
CHA A:HEM500 3.4 28.6 1.0
CHC A:HEM500 3.5 23.7 1.0
CA A:CYS186 4.1 28.3 1.0
N03 A:9HL800 4.2 42.9 1.0
C3C A:HEM500 4.3 28.6 1.0
C3A A:HEM500 4.3 26.0 1.0
C2D A:HEM500 4.3 25.5 1.0
C2B A:HEM500 4.3 24.7 1.0
C2A A:HEM500 4.3 32.8 1.0
C3D A:HEM500 4.3 25.7 1.0
C2C A:HEM500 4.3 27.9 1.0
C3B A:HEM500 4.3 21.1 1.0
NE1 A:TRP180 4.4 30.5 1.0
C04 A:9HL800 4.4 35.9 1.0
C A:CYS186 4.9 33.9 1.0
N A:GLY188 4.9 30.1 1.0
CE1 A:PHE355 5.0 35.0 1.0

Iron binding site 2 out of 2 in 4d37

Go back to Iron Binding Sites List in 4d37
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine


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 N-{[(1R,2R)-2-(3-Fluorophenyl)Cyclopropyl] Ethyl}-2-[2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl]Ethanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:33.1
occ:1.00
 FE B:HEM500 0.0 33.1 1.0
ND B:HEM500 2.1 31.1 1.0
NB B:HEM500 2.1 33.6 1.0
NA B:HEM500 2.1 35.4 1.0
NC B:HEM500 2.1 33.2 1.0
N01 B:9HL800 2.1 28.6 1.0
SG B:CYS186 2.3 32.9 1.0
C02 B:9HL800 3.0 31.7 1.0
C4D B:HEM500 3.1 34.5 1.0
C4A B:HEM500 3.1 31.3 1.0
C1B B:HEM500 3.1 35.0 1.0
C1A B:HEM500 3.1 34.2 1.0
C4C B:HEM500 3.1 33.2 1.0
C1D B:HEM500 3.1 34.9 1.0
C1C B:HEM500 3.1 35.7 1.0
C4B B:HEM500 3.1 36.8 1.0
C05 B:9HL800 3.1 33.2 1.0
CB B:CYS186 3.4 33.8 1.0
CHB B:HEM500 3.4 33.6 1.0
CHA B:HEM500 3.4 27.0 1.0
CHD B:HEM500 3.4 36.0 1.0
CHC B:HEM500 3.5 34.4 1.0
N03 B:9HL800 4.1 33.4 1.0
CA B:CYS186 4.1 32.1 1.0
C04 B:9HL800 4.3 33.6 1.0
C2A B:HEM500 4.3 36.8 1.0
C3A B:HEM500 4.3 32.1 1.0
C2B B:HEM500 4.3 35.0 1.0
C3D B:HEM500 4.3 29.4 1.0
C3C B:HEM500 4.3 36.5 1.0
C2C B:HEM500 4.3 36.4 1.0
C3B B:HEM500 4.3 36.6 1.0
C2D B:HEM500 4.3 30.5 1.0
NE1 B:TRP180 4.4 36.9 1.0
C B:CYS186 4.9 28.5 1.0
N B:GLY188 4.9 34.4 1.0
N B:VAL187 5.0 30.5 1.0
CE1 B:PHE355 5.0 34.5 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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