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Iron in PDB 4ctx: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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 (S)-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 (S)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-4- Methylpyridin-2-Amine, PDB code: 4ctx 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) 92.08 / 1.82
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.931, 110.988, 163.974, 90.00, 90.00, 90.00
R / Rfree (%) 18.587 / 22.703

Other elements in 4ctx:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-4- Methylpyridin-2-Amine (pdb code 4ctx). 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 (S)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-4- Methylpyridin-2-Amine, PDB code: 4ctx:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4ctx

Go back to Iron Binding Sites List in 4ctx
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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:Fe750

b:28.6
occ:1.00
 FE A:HEM750 0.0 28.6 1.0
ND A:HEM750 1.9 29.0 1.0
NA A:HEM750 2.0 31.6 1.0
NB A:HEM750 2.1 31.9 1.0
NC A:HEM750 2.1 29.1 1.0
SG A:CYS415 2.5 30.0 1.0
C4D A:HEM750 2.9 32.2 1.0
C1D A:HEM750 3.0 30.3 1.0
C1A A:HEM750 3.0 31.7 1.0
C4A A:HEM750 3.0 31.7 1.0
C4B A:HEM750 3.1 30.9 1.0
C4C A:HEM750 3.1 28.3 1.0
C1B A:HEM750 3.1 31.8 1.0
C1C A:HEM750 3.1 29.7 1.0
CB A:CYS415 3.4 26.3 1.0
CHA A:HEM750 3.4 31.1 1.0
CHB A:HEM750 3.4 31.0 1.0
CHC A:HEM750 3.4 31.1 1.0
CHD A:HEM750 3.5 30.3 1.0
C03 A:71S800 4.0 29.2 1.0
C04 A:71S800 4.1 28.8 1.0
C3D A:HEM750 4.2 31.4 1.0
CA A:CYS415 4.2 26.4 1.0
C2D A:HEM750 4.2 30.4 1.0
C2A A:HEM750 4.2 33.0 1.0
C3A A:HEM750 4.3 32.2 1.0
C3C A:HEM750 4.3 30.0 1.0
C3B A:HEM750 4.3 32.4 1.0
C2B A:HEM750 4.4 33.2 1.0
C2C A:HEM750 4.4 29.4 1.0
C07 A:71S800 4.4 27.7 1.0
NE1 A:TRP409 4.4 28.3 1.0
C02 A:71S800 4.6 29.2 1.0
C05 A:71S800 4.7 29.6 1.0
N A:GLY417 4.9 28.9 1.0
C A:CYS415 4.9 26.6 1.0

Iron binding site 2 out of 2 in 4ctx

Go back to Iron Binding Sites List in 4ctx
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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:Fe750

b:27.8
occ:1.00
 FE B:HEM750 0.0 27.8 1.0
ND B:HEM750 1.9 26.1 1.0
NA B:HEM750 2.0 27.5 1.0
NB B:HEM750 2.1 28.2 1.0
NC B:HEM750 2.1 27.1 1.0
SG B:CYS415 2.5 27.2 1.0
C4D B:HEM750 2.9 27.9 1.0
C1A B:HEM750 3.0 28.6 1.0
C1D B:HEM750 3.0 25.6 1.0
C4B B:HEM750 3.0 29.5 1.0
C4A B:HEM750 3.0 28.0 1.0
C1C B:HEM750 3.1 27.7 1.0
C4C B:HEM750 3.1 26.2 1.0
C1B B:HEM750 3.1 28.7 1.0
CB B:CYS415 3.4 24.3 1.0
CHA B:HEM750 3.4 27.2 1.0
CHC B:HEM750 3.4 29.0 1.0
CHD B:HEM750 3.5 26.2 1.0
CHB B:HEM750 3.5 28.1 1.0
C03 B:71S800 4.0 29.0 1.0
C04 B:71S800 4.1 30.4 1.0
C3D B:HEM750 4.2 28.3 1.0
C2D B:HEM750 4.2 26.0 1.0
CA B:CYS415 4.2 24.0 1.0
C2A B:HEM750 4.2 29.8 1.0
C3A B:HEM750 4.3 29.3 1.0
C2C B:HEM750 4.3 26.9 1.0
C3C B:HEM750 4.3 25.9 1.0
C3B B:HEM750 4.3 30.0 1.0
C2B B:HEM750 4.3 30.7 1.0
C07 B:71S800 4.4 26.5 1.0
NE1 B:TRP409 4.4 26.5 1.0
C02 B:71S800 4.5 30.4 1.0
C05 B:71S800 4.7 30.6 1.0
N B:GLY417 4.9 27.2 1.0
C B:CYS415 4.9 24.5 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 09:35:16 2025

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