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Iron in PDB 4ctz: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 4ctz was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.58 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.032, 106.697, 158.400, 90.00, 90.00, 90.00
R / Rfree (%) 16.461 / 20.54

Other elements in 4ctz:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine (pdb code 4ctz). 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 4ctz:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4ctz

Go back to Iron Binding Sites List in 4ctz
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:43.4
occ:1.00
 FE A:HEM500 0.0 43.4 1.0
ND A:HEM500 1.9 47.2 1.0
NA A:HEM500 2.0 47.3 1.0
NC A:HEM500 2.1 42.5 1.0
NB A:HEM500 2.1 45.4 1.0
SG A:CYS186 2.4 42.9 1.0
C1D A:HEM500 3.0 44.6 1.0
C4D A:HEM500 3.0 42.5 1.0
C1B A:HEM500 3.0 45.0 1.0
C4A A:HEM500 3.0 43.2 1.0
C1A A:HEM500 3.0 43.6 1.0
C4B A:HEM500 3.0 44.6 1.0
C4C A:HEM500 3.0 40.5 1.0
C1C A:HEM500 3.1 44.1 1.0
CHD A:HEM500 3.4 40.8 1.0
CHB A:HEM500 3.4 43.7 1.0
CHA A:HEM500 3.4 47.7 1.0
CHC A:HEM500 3.5 39.4 1.0
CB A:CYS186 3.5 37.7 1.0
CA A:CYS186 4.2 33.8 1.0
C23 A:S7K800 4.2 47.0 1.0
C3A A:HEM500 4.2 44.6 1.0
C2A A:HEM500 4.2 46.6 1.0
C2D A:HEM500 4.2 45.8 1.0
C2B A:HEM500 4.3 47.3 1.0
C3D A:HEM500 4.3 43.5 1.0
C3B A:HEM500 4.3 46.4 1.0
C2C A:HEM500 4.3 41.5 1.0
C3C A:HEM500 4.3 39.6 1.0
NE1 A:TRP180 4.3 37.7 1.0
C24 A:S7K800 4.4 46.2 1.0
C27 A:S7K800 4.6 45.6 1.0
C5 A:S7K800 4.7 50.5 1.0
C22 A:S7K800 4.7 42.8 1.0
C4 A:S7K800 4.8 52.7 1.0
N A:GLY188 4.9 39.8 1.0
C A:CYS186 5.0 36.8 1.0

Iron binding site 2 out of 2 in 4ctz

Go back to Iron Binding Sites List in 4ctz
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:43.0
occ:1.00
 FE B:HEM500 0.0 43.0 1.0
ND B:HEM500 1.8 37.4 1.0
NA B:HEM500 2.0 42.0 1.0
NB B:HEM500 2.0 37.1 1.0
NC B:HEM500 2.1 39.6 1.0
SG B:CYS186 2.5 41.6 1.0
C1D B:HEM500 2.9 39.7 1.0
C4D B:HEM500 2.9 44.4 1.0
C4A B:HEM500 3.0 40.3 1.0
C1A B:HEM500 3.0 36.8 1.0
C4B B:HEM500 3.0 45.1 1.0
C4C B:HEM500 3.0 33.6 1.0
C1B B:HEM500 3.0 40.3 1.0
C1C B:HEM500 3.1 35.3 1.0
CHD B:HEM500 3.4 37.2 1.0
CB B:CYS186 3.4 42.6 1.0
CHB B:HEM500 3.4 41.3 1.0
CHC B:HEM500 3.4 38.6 1.0
CHA B:HEM500 3.5 38.6 1.0
C2D B:HEM500 4.1 39.6 1.0
C3D B:HEM500 4.1 36.8 1.0
C2A B:HEM500 4.2 44.6 1.0
C3A B:HEM500 4.2 44.8 1.0
C2B B:HEM500 4.2 41.4 1.0
C3B B:HEM500 4.2 41.5 1.0
CA B:CYS186 4.3 45.6 1.0
C3C B:HEM500 4.3 42.2 1.0
C2C B:HEM500 4.3 40.5 1.0
C23 B:S7K800 4.4 45.3 1.0
NE1 B:TRP180 4.4 42.7 1.0
C24 B:S7K800 4.6 44.0 1.0
C5 B:S7K800 4.7 49.6 1.0
C27 B:S7K800 4.8 49.7 1.0
C4 B:S7K800 4.8 50.6 1.0
C22 B:S7K800 4.8 39.5 1.0
N B:GLY188 4.9 43.5 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: Mon Aug 5 00:41:49 2024

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