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Iron in PDB 4v3z: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 2-(3-Fluorophenyl)Cyclopropylmethyl)Ethan-1-Amine

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

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 2-(3-Fluorophenyl)Cyclopropylmethyl)Ethan-1-Amine, PDB code: 4v3z 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) 38.971 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.790, 111.050, 164.130, 90.00, 90.00, 90.00
R / Rfree (%) 19.63 / 26.45

Other elements in 4v3z:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 2-(3-Fluorophenyl)Cyclopropylmethyl)Ethan-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 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 2-(3-Fluorophenyl)Cyclopropylmethyl)Ethan-1-Amine (pdb code 4v3z). 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 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 2-(3-Fluorophenyl)Cyclopropylmethyl)Ethan-1-Amine, PDB code: 4v3z:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4v3z

Go back to Iron Binding Sites List in 4v3z
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 2-(3-Fluorophenyl)Cyclopropylmethyl)Ethan-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 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 2-(3-Fluorophenyl)Cyclopropylmethyl)Ethan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:24.6
occ:1.00
 FE A:HEM750 0.0 24.6 1.0
NC A:HEM750 2.0 16.2 1.0
ND A:HEM750 2.0 26.6 1.0
NB A:HEM750 2.1 21.8 1.0
NA A:HEM750 2.1 21.3 1.0
N01 A:9HL800 2.3 15.6 1.0
SG A:CYS415 2.5 31.4 1.0
C1D A:HEM750 3.0 28.3 1.0
C4C A:HEM750 3.0 20.6 1.0
C1C A:HEM750 3.0 21.4 1.0
C4D A:HEM750 3.1 27.7 1.0
C4B A:HEM750 3.1 28.2 1.0
C1B A:HEM750 3.1 20.0 1.0
C4A A:HEM750 3.1 19.6 1.0
C1A A:HEM750 3.2 24.7 1.0
C02 A:9HL800 3.2 24.4 1.0
CHD A:HEM750 3.3 29.7 1.0
CB A:CYS415 3.3 29.3 1.0
C05 A:9HL800 3.4 19.0 1.0
CHC A:HEM750 3.4 27.7 1.0
CHB A:HEM750 3.4 25.4 1.0
CHA A:HEM750 3.5 26.6 1.0
CA A:CYS415 4.1 18.8 1.0
C3C A:HEM750 4.2 21.7 1.0
C2D A:HEM750 4.2 25.6 1.0
C2C A:HEM750 4.2 15.3 1.0
C3D A:HEM750 4.3 29.8 1.0
C2B A:HEM750 4.3 31.0 1.0
C3B A:HEM750 4.3 34.3 1.0
N03 A:9HL800 4.3 24.9 1.0
C3A A:HEM750 4.3 27.7 1.0
C2A A:HEM750 4.4 22.8 1.0
NE1 A:TRP409 4.5 14.3 1.0
C04 A:9HL800 4.5 19.4 1.0
C A:CYS415 4.8 18.5 1.0
N A:VAL416 5.0 26.6 1.0
CE1 A:PHE584 5.0 31.4 1.0

Iron binding site 2 out of 2 in 4v3z

Go back to Iron Binding Sites List in 4v3z
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 2-(3-Fluorophenyl)Cyclopropylmethyl)Ethan-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 2-(2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl)-N-( 2-(3-Fluorophenyl)Cyclopropylmethyl)Ethan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:21.2
occ:1.00
 FE B:HEM750 0.0 21.2 1.0
NC B:HEM750 2.0 23.0 1.0
NB B:HEM750 2.0 26.5 1.0
ND B:HEM750 2.0 18.0 1.0
NA B:HEM750 2.0 23.8 1.0
N01 B:9HL800 2.2 14.9 1.0
SG B:CYS415 2.5 27.4 1.0
C4C B:HEM750 3.0 24.7 1.0
C1D B:HEM750 3.0 17.2 1.0
C4A B:HEM750 3.0 21.8 1.0
C1B B:HEM750 3.0 38.4 1.0
C1C B:HEM750 3.0 19.9 1.0
C4B B:HEM750 3.0 38.5 1.0
C4D B:HEM750 3.0 29.8 1.0
C1A B:HEM750 3.0 30.1 1.0
C02 B:9HL800 3.1 16.7 1.0
C05 B:9HL800 3.3 13.6 1.0
CHD B:HEM750 3.3 21.5 1.0
CHB B:HEM750 3.4 32.1 1.0
CHC B:HEM750 3.4 36.8 1.0
CHA B:HEM750 3.4 32.3 1.0
CB B:CYS415 3.6 18.6 1.0
C3C B:HEM750 4.2 21.5 1.0
C3A B:HEM750 4.2 19.4 1.0
C2C B:HEM750 4.2 18.2 1.0
C2A B:HEM750 4.2 29.0 1.0
N03 B:9HL800 4.2 29.3 1.0
CA B:CYS415 4.2 20.1 1.0
C2B B:HEM750 4.2 30.1 1.0
C2D B:HEM750 4.3 19.1 1.0
C3B B:HEM750 4.3 33.3 1.0
C3D B:HEM750 4.3 29.3 1.0
C04 B:9HL800 4.4 22.5 1.0
NE1 B:TRP409 4.6 13.6 1.0
O B:HOH2106 5.0 21.4 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 14:15:01 2024

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