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

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Amino-2-(6-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-2-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 6-(3-Amino-2-(6-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-2-Yl)Propyl)-4- Methylpyridin-2-Amine, PDB code: 4ctv 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) 39.04 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.923, 111.063, 164.450, 90.00, 90.00, 90.00
R / Rfree (%) 20.028 / 23.876

Other elements in 4ctv:

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

Iron binding site 1 out of 2 in 4ctv

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

b:30.3
occ:1.00
 FE A:HEM1717 0.0 30.3 1.0
ND A:HEM1717 1.9 31.7 1.0
NA A:HEM1717 2.0 34.3 1.0
NC A:HEM1717 2.1 28.6 1.0
NB A:HEM1717 2.1 32.5 1.0
SG A:CYS415 2.5 28.4 1.0
C4D A:HEM1717 2.9 32.6 1.0
C1D A:HEM1717 3.0 29.0 1.0
C1A A:HEM1717 3.0 29.2 1.0
C4B A:HEM1717 3.0 32.0 1.0
C1C A:HEM1717 3.0 28.7 1.0
C4A A:HEM1717 3.1 32.4 1.0
C4C A:HEM1717 3.1 30.3 1.0
C1B A:HEM1717 3.1 33.2 1.0
CHC A:HEM1717 3.4 28.9 1.0
CB A:CYS415 3.4 26.0 1.0
CHA A:HEM1717 3.4 30.8 1.0
CHB A:HEM1717 3.4 31.8 1.0
CHD A:HEM1717 3.5 29.5 1.0
C23 A:7S71719 4.1 18.3 1.0
CA A:CYS415 4.2 24.3 1.0
C2A A:HEM1717 4.2 30.9 1.0
C3D A:HEM1717 4.2 31.6 1.0
C3A A:HEM1717 4.2 34.1 1.0
C2D A:HEM1717 4.2 32.3 1.0
C2C A:HEM1717 4.3 29.1 1.0
C3C A:HEM1717 4.3 32.9 1.0
C2B A:HEM1717 4.3 35.0 1.0
C3B A:HEM1717 4.3 32.9 1.0
C24 A:7S71719 4.4 19.3 1.0
NE1 A:TRP409 4.4 28.7 1.0
C27 A:7S71719 4.6 16.8 1.0
C22 A:7S71719 4.7 20.0 1.0
N A:GLY417 4.9 26.2 1.0
C A:CYS415 4.9 27.0 1.0

Iron binding site 2 out of 2 in 4ctv

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

b:28.3
occ:1.00
 FE B:HEM1719 0.0 28.3 1.0
ND B:HEM1719 1.9 29.6 1.0
NA B:HEM1719 2.0 33.9 1.0
NC B:HEM1719 2.1 23.2 1.0
NB B:HEM1719 2.1 26.9 1.0
SG B:CYS415 2.4 27.2 1.0
C4D B:HEM1719 2.9 28.0 1.0
C1A B:HEM1719 2.9 29.2 1.0
C1D B:HEM1719 3.0 26.4 1.0
C4B B:HEM1719 3.0 26.5 1.0
C4A B:HEM1719 3.0 31.3 1.0
C1C B:HEM1719 3.0 22.0 1.0
C1B B:HEM1719 3.1 28.4 1.0
C4C B:HEM1719 3.1 21.5 1.0
CHA B:HEM1719 3.3 27.4 1.0
CHC B:HEM1719 3.4 22.6 1.0
CHD B:HEM1719 3.4 24.4 1.0
CB B:CYS415 3.4 25.6 1.0
CHB B:HEM1719 3.5 29.0 1.0
C2A B:HEM1719 4.2 33.2 1.0
C3A B:HEM1719 4.2 32.4 1.0
C3D B:HEM1719 4.2 29.9 1.0
C2C B:HEM1719 4.2 21.6 1.0
C3C B:HEM1719 4.3 22.4 1.0
C2D B:HEM1719 4.3 27.2 1.0
C23 B:7S71721 4.3 28.5 1.0
C2B B:HEM1719 4.3 29.9 1.0
CA B:CYS415 4.3 26.2 1.0
C3B B:HEM1719 4.3 28.9 1.0
C24 B:7S71721 4.5 27.9 1.0
NE1 B:TRP409 4.6 21.8 1.0
C22 B:7S71721 4.7 29.9 1.0
C27 B:7S71721 4.8 26.2 1.0
N B:GLY417 4.9 29.5 1.0
C B:CYS415 5.0 27.7 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: Mon Aug 5 00:40:27 2024

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