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Fluorine in PDB 4d2z: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1S,2S)-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 (1S,2S)-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 (1S,2S)-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 (1S,2S)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl} Cyclopropanamine, PDB code: 4d2z 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) 49.417 / 1.89
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.820, 111.320, 164.200, 90.00, 90.00, 90.00
R / Rfree (%) 17.78 / 22.74

Other elements in 4d2z:

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

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1S,2S)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl} Cyclopropanamine (pdb code 4d2z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1S,2S)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl} Cyclopropanamine, PDB code: 4d2z:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4d2z

Go back to Fluorine Binding Sites List in 4d2z
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1S,2S)-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 Fluorine with other atoms in the F binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1S,2S)-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:F800

b:95.4
occ:1.00
 F7' A:K9L800 0.0 95.4 1.0
C3' A:K9L800 1.3 92.2 1.0
C2' A:K9L800 2.4 90.4 1.0
C4' A:K9L800 2.4 89.6 1.0
CD2 A:LEU337 3.1 48.5 1.0
C1' A:K9L800 3.6 88.1 1.0
C5' A:K9L800 3.6 89.2 1.0
CB A:MET336 3.7 43.8 1.0
CE A:MET336 3.8 43.7 1.0
O A:MET336 4.1 34.0 1.0
C6' A:K9L800 4.1 90.3 1.0
CG A:LEU337 4.1 54.9 1.0
SD A:MET336 4.3 0.8 1.0
C A:MET336 4.3 33.8 1.0
CG A:MET336 4.5 60.3 1.0
CH2 B:TRP306 4.6 46.9 1.0
CZ A:TYR706 4.6 46.0 1.0
CE1 A:TYR706 4.6 44.1 1.0
CA A:MET336 4.6 34.8 1.0
CZ2 B:TRP306 4.7 36.3 1.0
CB A:LEU337 4.7 47.5 1.0
OH A:TYR706 4.8 49.7 1.0
C24 A:K9L800 4.9 79.4 1.0
N A:LEU337 4.9 38.5 1.0

Fluorine binding site 2 out of 2 in 4d2z

Go back to Fluorine Binding Sites List in 4d2z
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1S,2S)-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 Fluorine with other atoms in the F binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (1S,2S)-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
B:F800

b:0.1
occ:1.00
 F7' B:K9L800 0.0 0.1 1.0
C3' B:K9L800 1.3 97.1 1.0
C4' B:K9L800 2.4 97.2 1.0
C2' B:K9L800 2.4 90.1 1.0
CD2 B:LEU337 3.2 50.6 1.0
CE B:MET336 3.5 47.2 1.0
CG B:LEU337 3.6 48.1 1.0
CB B:MET336 3.6 38.9 1.0
C5' B:K9L800 3.6 94.7 1.0
C1' B:K9L800 3.6 84.0 1.0
C6' B:K9L800 4.1 89.0 1.0
C B:MET336 4.1 42.0 1.0
O B:MET336 4.1 36.9 1.0
CZ B:TYR706 4.2 53.4 1.0
CE2 B:TYR706 4.3 56.2 1.0
OH B:TYR706 4.3 55.6 1.0
SD B:MET336 4.4 86.0 1.0
CA B:MET336 4.4 37.5 1.0
N B:LEU337 4.5 39.4 1.0
CB B:LEU337 4.5 41.1 1.0
CG B:MET336 4.6 47.3 1.0
CH2 A:TRP306 4.6 44.9 1.0
CD1 B:LEU337 4.7 50.5 1.0
CE1 B:TYR706 4.7 40.1 1.0
CZ2 A:TRP306 4.7 36.8 1.0
CD2 B:TYR706 4.8 51.5 1.0
C24 B:K9L800 4.9 70.4 1.0
CA B:LEU337 5.0 47.8 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: Thu Aug 1 00:50:13 2024

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