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Iron in PDB 4ctw: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine, PDB code: 4ctw 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) 49.10 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.230, 110.780, 164.130, 90.00, 90.00, 90.00
R / Rfree (%) 18.923 / 22.809

Other elements in 4ctw:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

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 (R)-6-(3-Amino-2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine (pdb code 4ctw). 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 (R)-6-(3-Amino-2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine, PDB code: 4ctw:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4ctw

Go back to Iron Binding Sites List in 4ctw
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-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 (R)-6-(3-Amino-2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe1717

b:20.4
occ:1.00
 FE A:HEM1717 0.0 20.4 1.0
ND A:HEM1717 1.9 21.6 1.0
NA A:HEM1717 2.0 23.7 1.0
NC A:HEM1717 2.1 20.6 1.0
NB A:HEM1717 2.1 21.1 1.0
SG A:CYS415 2.5 21.2 1.0
C4D A:HEM1717 3.0 22.0 1.0
C1A A:HEM1717 3.0 22.0 1.0
C1D A:HEM1717 3.0 21.4 1.0
C4A A:HEM1717 3.0 22.2 1.0
C4B A:HEM1717 3.1 21.0 1.0
C1C A:HEM1717 3.1 20.6 1.0
C4C A:HEM1717 3.1 20.7 1.0
C1B A:HEM1717 3.1 22.0 1.0
CB A:CYS415 3.4 19.0 1.0
CHA A:HEM1717 3.4 22.4 1.0
CHB A:HEM1717 3.5 22.0 1.0
CHC A:HEM1717 3.5 20.4 1.0
CHD A:HEM1717 3.5 21.8 1.0
C03 A:S711719 3.9 21.9 1.0
C04 A:S711719 4.0 23.5 1.0
C2A A:HEM1717 4.2 23.1 1.0
C07 A:S711719 4.2 23.6 1.0
CA A:CYS415 4.2 18.1 1.0
C3A A:HEM1717 4.2 22.1 1.0
C3D A:HEM1717 4.2 22.3 1.0
C2D A:HEM1717 4.3 21.9 1.0
C2C A:HEM1717 4.3 20.4 1.0
C3C A:HEM1717 4.3 20.8 1.0
C2B A:HEM1717 4.3 22.7 1.0
C3B A:HEM1717 4.3 22.4 1.0
NE1 A:TRP409 4.4 20.9 1.0
C02 A:S711719 4.5 21.9 1.0
C05 A:S711719 4.7 23.2 1.0
N A:GLY417 4.9 19.2 1.0
C A:CYS415 4.9 17.9 1.0

Iron binding site 2 out of 2 in 4ctw

Go back to Iron Binding Sites List in 4ctw
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-6-(3-Amino-2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-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 (R)-6-(3-Amino-2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)Propyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe1719

b:17.5
occ:1.00
 FE B:HEM1719 0.0 17.5 1.0
ND B:HEM1719 1.9 17.3 1.0
NA B:HEM1719 2.0 19.6 1.0
NC B:HEM1719 2.1 17.5 1.0
NB B:HEM1719 2.1 18.3 1.0
SG B:CYS415 2.5 17.2 1.0
C4D B:HEM1719 3.0 18.1 1.0
C1D B:HEM1719 3.0 17.8 1.0
C1A B:HEM1719 3.0 19.7 1.0
C4A B:HEM1719 3.0 19.3 1.0
C4B B:HEM1719 3.0 19.9 1.0
C4C B:HEM1719 3.1 17.8 1.0
C1C B:HEM1719 3.1 18.0 1.0
C1B B:HEM1719 3.1 19.7 1.0
CHA B:HEM1719 3.4 18.9 1.0
CHD B:HEM1719 3.4 17.4 1.0
CHC B:HEM1719 3.4 19.1 1.0
CHB B:HEM1719 3.5 18.7 1.0
CB B:CYS415 3.5 15.3 1.0
C03 B:S711721 3.9 20.8 1.0
C04 B:S711721 4.1 21.0 1.0
C2A B:HEM1719 4.2 20.6 1.0
C3A B:HEM1719 4.2 20.0 1.0
C2D B:HEM1719 4.2 17.9 1.0
C3D B:HEM1719 4.2 18.1 1.0
C07 B:S711721 4.3 20.3 1.0
CA B:CYS415 4.3 15.9 1.0
C2C B:HEM1719 4.3 17.5 1.0
C3C B:HEM1719 4.3 18.3 1.0
C2B B:HEM1719 4.3 20.2 1.0
C3B B:HEM1719 4.3 20.7 1.0
NE1 B:TRP409 4.4 17.7 1.0
C02 B:S711721 4.4 21.2 1.0
C05 B:S711721 4.7 21.5 1.0
N B:GLY417 4.8 15.8 1.0
N02 B:S711721 4.9 20.6 1.0
C B:CYS415 5.0 16.3 1.0

Reference:

S.Kang, W.Tang, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Nitric Oxide Synthase Inhibitors That Interact with Both A Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem. V. 57 4382 2014.
ISSN: ISSN 0022-2623
PubMed: 24758147
DOI: 10.1021/JM5004182
Page generated: Tue Aug 5 09:35:03 2025

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