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Fluorine in PDB 4d3b: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N2- (3-Fluorophenethyl)Ethane-1,2-Diamine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N2- (3-Fluorophenethyl)Ethane-1,2-Diamine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N2- (3-Fluorophenethyl)Ethane-1,2-Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N2- (3-Fluorophenethyl)Ethane-1,2-Diamine, PDB code: 4d3b 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) 38.873 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.847, 110.456, 164.176, 90.00, 90.00, 90.00
R / Rfree (%) 18.63 / 22.59

Other elements in 4d3b:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N2- (3-Fluorophenethyl)Ethane-1,2-Diamine 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 N1-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N2- (3-Fluorophenethyl)Ethane-1,2-Diamine (pdb code 4d3b). 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 N1-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N2- (3-Fluorophenethyl)Ethane-1,2-Diamine, PDB code: 4d3b:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4d3b

Go back to Fluorine Binding Sites List in 4d3b
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N2- (3-Fluorophenethyl)Ethane-1,2-Diamine


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 N1-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N2- (3-Fluorophenethyl)Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:60.1
occ:1.00
 F7' A:6J0800 0.0 60.1 1.0
C3' A:6J0800 1.3 55.8 1.0
C2' A:6J0800 2.4 57.9 1.0
C4' A:6J0800 2.4 53.0 1.0
CD2 A:LEU337 3.1 40.7 1.0
O A:MET336 3.1 23.0 1.0
CG A:LEU337 3.3 36.2 1.0
CB A:MET336 3.5 33.8 1.0
C A:MET336 3.5 23.7 1.0
C1' A:6J0800 3.6 59.1 1.0
C5' A:6J0800 3.6 57.4 1.0
CZ A:TYR706 3.8 38.8 1.0
NH1 A:ARG414 3.8 23.4 1.0
OH A:TYR706 4.0 39.3 1.0
CA A:MET336 4.0 25.4 1.0
CE A:MET336 4.0 37.1 1.0
CE2 A:TYR706 4.0 41.0 1.0
CE1 A:TYR706 4.0 34.5 1.0
CD1 A:LEU337 4.1 38.4 1.0
C6' A:6J0800 4.1 59.2 1.0
N A:LEU337 4.2 24.1 1.0
CD2 A:TYR706 4.5 39.8 1.0
CB A:LEU337 4.5 29.6 1.0
CD1 A:TYR706 4.5 31.9 1.0
CG A:MET336 4.6 34.9 1.0
CA A:LEU337 4.6 30.1 1.0
SD A:MET336 4.7 41.6 1.0
CG A:TYR706 4.7 34.3 1.0
CZ A:ARG414 4.8 25.4 1.0
C22 A:6J0800 4.9 59.6 1.0
CZ2 A:TRP678 4.9 24.3 1.0

Fluorine binding site 2 out of 2 in 4d3b

Go back to Fluorine Binding Sites List in 4d3b
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N2- (3-Fluorophenethyl)Ethane-1,2-Diamine


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 N1-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N2- (3-Fluorophenethyl)Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:54.7
occ:1.00
 F7' B:6J0800 0.0 54.7 1.0
C3' B:6J0800 1.3 45.1 1.0
C2' B:6J0800 2.4 38.5 1.0
C4' B:6J0800 2.4 44.4 1.0
O B:MET336 3.0 23.8 1.0
CD2 B:LEU337 3.1 38.4 1.0
CG B:LEU337 3.2 29.5 1.0
C B:MET336 3.4 23.9 1.0
CB B:MET336 3.5 19.6 1.0
C1' B:6J0800 3.6 37.9 1.0
NH1 B:ARG414 3.6 21.2 1.0
C5' B:6J0800 3.6 44.3 1.0
CZ B:TYR706 3.8 36.3 1.0
CA B:MET336 3.9 19.0 1.0
OH B:TYR706 3.9 39.4 1.0
CE2 B:TYR706 3.9 34.5 1.0
CE B:MET336 4.0 31.9 1.0
CD1 B:LEU337 4.0 36.9 1.0
C6' B:6J0800 4.1 41.2 1.0
CE1 B:TYR706 4.1 26.4 1.0
N B:LEU337 4.2 24.7 1.0
CB B:LEU337 4.4 22.7 1.0
CD2 B:TYR706 4.5 29.0 1.0
CG B:MET336 4.5 25.1 1.0
CA B:LEU337 4.6 26.8 1.0
CD1 B:TYR706 4.6 18.6 1.0
CZ2 B:TRP678 4.7 22.9 1.0
SD B:MET336 4.7 35.3 1.0
CZ B:ARG414 4.7 20.6 1.0
CG B:TYR706 4.8 20.0 1.0
C22 B:6J0800 4.8 39.1 1.0
NH2 B:ARG414 5.0 19.7 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 00:51:11 2024

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