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Zinc in PDB 4d2y: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine, PDB code: 4d2y 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) 43.840 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.852, 110.465, 164.192, 90.00, 90.00, 90.00
R / Rfree (%) 17.05 / 20.83

Other elements in 4d2y:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Iron (Fe) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine (pdb code 4d2y). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine, PDB code: 4d2y:

Zinc binding site 1 out of 1 in 4d2y

Go back to Zinc Binding Sites List in 4d2y
Zinc binding site 1 out of 1 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1R,2R)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl}Cyclopropanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1717

b:38.3
occ:1.00
 SG A:CYS331 2.4 40.0 1.0
SG A:CYS326 2.4 42.8 1.0
SG B:CYS326 2.4 40.2 1.0
SG B:CYS331 2.4 40.8 1.0
CB A:CYS331 3.3 34.5 1.0
CB B:CYS331 3.4 37.3 1.0
CB A:CYS326 3.5 49.8 1.0
CB B:CYS326 3.5 43.8 1.0
CA A:CYS331 3.6 45.5 1.0
CA B:CYS331 3.7 39.9 1.0
N A:MET332 3.9 42.9 1.0
N B:MET332 4.0 37.6 1.0
N A:GLY333 4.0 45.6 1.0
N B:GLY333 4.1 42.9 1.0
C A:CYS331 4.1 50.1 1.0
C B:CYS331 4.2 45.1 1.0
CA B:GLY333 4.5 38.7 1.0
CA A:GLY333 4.5 43.6 1.0
CA A:CYS326 4.8 52.5 1.0
C A:MET332 4.8 39.7 1.0
CA B:CYS326 4.8 52.8 1.0
N A:CYS331 4.9 44.4 1.0
C B:MET332 4.9 41.9 1.0
N B:CYS331 4.9 39.5 1.0
CA A:MET332 5.0 42.4 1.0
O B:ILE330 5.0 48.3 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 21:17:50 2024

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