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Iron 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:

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 (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 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 (1S,2S)-2-(3-Fluorobenzyl)-N-{2-[2-(1H-Imidazol- 1-Yl)Pyrimidin-4-Yl]Ethyl} Cyclopropanamine, PDB code: 4d2z:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4d2z

Go back to Iron Binding Sites List in 4d2z
Iron 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 Iron with other atoms in the Fe 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:Fe750

b:19.7
occ:1.00
FE A:HEM750 0.0 19.7 1.0
NC A:HEM750 2.0 16.9 1.0
NA A:HEM750 2.1 23.2 1.0
ND A:HEM750 2.1 22.2 1.0
NB A:HEM750 2.1 22.1 1.0
N01 A:K9L800 2.3 20.7 1.0
SG A:CYS415 2.4 19.9 1.0
C4C A:HEM750 3.0 13.7 1.0
C1C A:HEM750 3.0 19.3 1.0
C4A A:HEM750 3.1 26.1 1.0
C1D A:HEM750 3.1 22.3 1.0
C4D A:HEM750 3.1 17.2 1.0
C1B A:HEM750 3.1 17.7 1.0
C1A A:HEM750 3.1 22.5 1.0
C02 A:K9L800 3.1 16.4 1.0
C4B A:HEM750 3.2 24.1 1.0
C05 A:K9L800 3.3 24.4 1.0
CHD A:HEM750 3.4 17.7 1.0
CB A:CYS415 3.4 16.4 1.0
CHB A:HEM750 3.4 17.0 1.0
CHC A:HEM750 3.5 26.4 1.0
CHA A:HEM750 3.5 16.6 1.0
CA A:CYS415 4.2 17.5 1.0
C3C A:HEM750 4.2 15.1 1.0
C2C A:HEM750 4.2 16.2 1.0
N03 A:K9L800 4.3 26.6 1.0
C3A A:HEM750 4.3 29.0 1.0
C2A A:HEM750 4.3 23.3 1.0
C2D A:HEM750 4.3 17.6 1.0
C2B A:HEM750 4.3 21.5 1.0
C3D A:HEM750 4.3 24.2 1.0
C3B A:HEM750 4.4 25.1 1.0
C04 A:K9L800 4.5 30.9 1.0
NE1 A:TRP409 4.5 21.8 1.0
C A:CYS415 4.9 19.4 1.0
N A:GLY417 4.9 17.0 1.0
O A:HOH2119 5.0 31.8 1.0

Iron binding site 2 out of 2 in 4d2z

Go back to Iron Binding Sites List in 4d2z
Iron 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 Iron with other atoms in the Fe 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:Fe750

b:18.8
occ:1.00
FE B:HEM750 0.0 18.8 1.0
NC B:HEM750 2.0 16.1 1.0
ND B:HEM750 2.0 14.5 1.0
NB B:HEM750 2.1 22.1 1.0
NA B:HEM750 2.1 21.9 1.0
N01 B:K9L800 2.2 18.7 1.0
SG B:CYS415 2.4 18.3 1.0
C4C B:HEM750 3.0 17.0 1.0
C1C B:HEM750 3.0 15.4 1.0
C1D B:HEM750 3.0 19.0 1.0
C4B B:HEM750 3.1 23.9 1.0
C4D B:HEM750 3.1 18.1 1.0
C1A B:HEM750 3.1 18.7 1.0
C1B B:HEM750 3.1 22.1 1.0
C4A B:HEM750 3.1 20.4 1.0
C02 B:K9L800 3.1 15.1 1.0
C05 B:K9L800 3.2 22.8 1.0
CHD B:HEM750 3.4 15.8 1.0
CHC B:HEM750 3.4 20.1 1.0
CB B:CYS415 3.4 18.6 1.0
CHA B:HEM750 3.5 15.6 1.0
CHB B:HEM750 3.5 21.1 1.0
C3C B:HEM750 4.2 21.0 1.0
C2C B:HEM750 4.2 14.7 1.0
N03 B:K9L800 4.2 23.0 1.0
CA B:CYS415 4.2 18.0 1.0
C3D B:HEM750 4.3 24.9 1.0
C2D B:HEM750 4.3 19.1 1.0
C3B B:HEM750 4.3 25.4 1.0
C2A B:HEM750 4.3 22.7 1.0
C3A B:HEM750 4.3 23.9 1.0
C2B B:HEM750 4.3 27.2 1.0
C04 B:K9L800 4.4 22.2 1.0
NE1 B:TRP409 4.5 18.6 1.0
N B:GLY417 4.9 27.4 1.0
C B:CYS415 5.0 17.7 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: Sun Dec 13 15:31:09 2020

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