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Iron in PDB 4v3x: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine, PDB code: 4v3x 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) 92.12 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.914, 110.816, 164.767, 90.00, 90.00, 90.00
R / Rfree (%) 18.612 / 23.893

Other elements in 4v3x:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine (pdb code 4v3x). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine, PDB code: 4v3x:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4v3x

Go back to Iron Binding Sites List in 4v3x
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:38.9
occ:1.00
 FE A:HEM750 0.0 38.9 1.0
ND A:HEM750 1.9 40.6 1.0
NA A:HEM750 2.0 40.5 1.0
NB A:HEM750 2.1 39.5 1.0
NC A:HEM750 2.1 38.4 1.0
N01 A:4E8800 2.1 39.7 1.0
SG A:CYS415 2.3 42.6 1.0
C1D A:HEM750 2.9 41.6 1.0
C4D A:HEM750 2.9 40.6 1.0
C1B A:HEM750 3.0 42.4 1.0
C4A A:HEM750 3.0 39.2 1.0
C1A A:HEM750 3.0 40.2 1.0
C4C A:HEM750 3.0 37.9 1.0
C4B A:HEM750 3.1 42.3 1.0
C1C A:HEM750 3.1 39.2 1.0
C05 A:4E8800 3.1 47.4 1.0
C02 A:4E8800 3.1 39.4 1.0
CHD A:HEM750 3.4 39.9 1.0
CHB A:HEM750 3.4 36.8 1.0
CHA A:HEM750 3.4 40.5 1.0
CB A:CYS415 3.4 38.8 1.0
CHC A:HEM750 3.5 41.8 1.0
C3D A:HEM750 4.2 42.7 1.0
C2D A:HEM750 4.2 42.0 1.0
N03 A:4E8800 4.2 41.9 1.0
CA A:CYS415 4.2 37.5 1.0
C2A A:HEM750 4.2 40.3 1.0
C3A A:HEM750 4.2 43.0 1.0
C2B A:HEM750 4.2 42.1 1.0
C3B A:HEM750 4.3 41.7 1.0
C3C A:HEM750 4.3 40.7 1.0
C04 A:4E8800 4.3 42.1 1.0
C2C A:HEM750 4.3 38.9 1.0
NE1 A:TRP409 4.5 40.5 1.0
N A:GLY417 4.9 38.0 1.0
C A:CYS415 4.9 38.1 1.0
N A:VAL416 5.0 39.6 1.0
O A:HOH2058 5.0 49.0 1.0

Iron binding site 2 out of 2 in 4v3x

Go back to Iron Binding Sites List in 4v3x
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl-3-(3-Fluorophenyl)Propan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:40.1
occ:1.00
 FE B:HEM750 0.0 40.1 1.0
ND B:HEM750 1.9 35.1 1.0
NA B:HEM750 2.0 38.7 1.0
NB B:HEM750 2.0 40.2 1.0
NC B:HEM750 2.1 35.0 1.0
N01 B:4E8800 2.1 42.8 1.0
SG B:CYS415 2.3 41.3 1.0
C4D B:HEM750 2.9 37.3 1.0
C1D B:HEM750 2.9 37.8 1.0
C4B B:HEM750 3.0 42.9 1.0
C1A B:HEM750 3.0 37.5 1.0
C05 B:4E8800 3.0 43.6 1.0
C4C B:HEM750 3.0 36.3 1.0
C1B B:HEM750 3.0 42.1 1.0
C4A B:HEM750 3.0 38.6 1.0
C1C B:HEM750 3.1 35.0 1.0
C02 B:4E8800 3.1 37.0 1.0
CB B:CYS415 3.4 34.3 1.0
CHD B:HEM750 3.4 37.0 1.0
CHC B:HEM750 3.4 38.8 1.0
CHA B:HEM750 3.4 35.1 1.0
CHB B:HEM750 3.4 38.6 1.0
N03 B:4E8800 4.1 42.5 1.0
C04 B:4E8800 4.2 40.7 1.0
C2A B:HEM750 4.2 39.1 1.0
C3A B:HEM750 4.2 37.7 1.0
C3D B:HEM750 4.2 37.4 1.0
C2D B:HEM750 4.2 36.2 1.0
CA B:CYS415 4.2 35.1 1.0
C3C B:HEM750 4.2 34.2 1.0
C3B B:HEM750 4.2 44.3 1.0
C2B B:HEM750 4.2 43.2 1.0
C2C B:HEM750 4.3 35.9 1.0
NE1 B:TRP409 4.5 34.5 1.0
N B:GLY417 4.8 40.9 1.0
O B:HOH2105 4.9 48.4 1.0
C B:CYS415 4.9 36.3 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: Mon Aug 5 14:13:07 2024

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