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Zinc 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
Iron (Fe) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was 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:

Zinc binding site 1 out of 1 in 4d37

Go back to Zinc Binding Sites List in 4d37
Zinc binding site 1 out of 1 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 Zinc with other atoms in the Zn 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:Zn1483

b:43.4
occ:1.00
 SG B:CYS101 2.4 43.2 1.0
SG A:CYS96 2.4 43.5 1.0
SG A:CYS101 2.4 41.9 1.0
SG B:CYS96 2.5 39.2 1.0
CB B:CYS101 3.2 37.5 1.0
CB A:CYS101 3.2 44.0 1.0
CB B:CYS96 3.4 37.2 1.0
CB A:CYS96 3.5 50.3 1.0
CA B:CYS101 3.6 42.2 1.0
CA A:CYS101 3.7 48.9 1.0
N B:GLY103 4.1 47.2 1.0
N B:LEU102 4.1 43.7 1.0
N A:LEU102 4.1 47.0 1.0
N A:GLY103 4.2 49.8 1.0
C B:CYS101 4.2 45.2 1.0
C A:CYS101 4.3 50.0 1.0
CA B:GLY103 4.4 47.1 1.0
CA A:GLY103 4.5 46.4 1.0
CA B:CYS96 4.8 41.9 1.0
CA A:CYS96 4.8 51.2 1.0
O A:HOH2022 4.9 48.3 1.0
C B:LEU102 5.0 44.9 1.0
N B:CYS101 5.0 45.7 1.0
N A:CYS101 5.0 45.5 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: Sat Oct 26 21:19:35 2024

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