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Iron in PDB 4cu0: Structure of Bovine Endothelial 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 Bovine Endothelial 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 Bovine Endothelial 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 Bovine Endothelial 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: 4cu0 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) 46.98 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.909, 106.362, 156.896, 90.00, 90.00, 90.00
R / Rfree (%) 16.61 / 21.405

Other elements in 4cu0:

The structure of Structure of Bovine Endothelial 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:

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 (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-4- Methylpyridin-2-Amine (pdb code 4cu0). 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 (R)-6-(3-Amino-2-(5-(2-(6-Amino-4- Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl)Propyl)-4- Methylpyridin-2-Amine, PDB code: 4cu0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4cu0

Go back to Iron Binding Sites List in 4cu0
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:Fe500

b:35.3
occ:1.00
 FE A:HEM500 0.0 35.3 1.0
NA A:HEM500 1.9 35.9 1.0
ND A:HEM500 2.0 36.5 1.0
NC A:HEM500 2.0 35.2 1.0
NB A:HEM500 2.1 32.9 1.0
SG A:CYS186 2.4 38.0 1.0
C1D A:HEM500 2.9 33.8 1.0
C1A A:HEM500 3.0 35.7 1.0
C4D A:HEM500 3.0 32.1 1.0
C4A A:HEM500 3.0 37.9 1.0
C1B A:HEM500 3.0 33.2 1.0
C1C A:HEM500 3.0 36.7 1.0
C4C A:HEM500 3.0 36.3 1.0
C4B A:HEM500 3.0 35.4 1.0
CHB A:HEM500 3.4 33.5 1.0
CHD A:HEM500 3.4 34.6 1.0
CHA A:HEM500 3.4 35.5 1.0
CHC A:HEM500 3.4 35.6 1.0
CB A:CYS186 3.5 36.8 1.0
C04 A:S71800 3.9 37.2 1.0
C03 A:S71800 4.0 40.5 1.0
CA A:CYS186 4.1 31.4 1.0
C2A A:HEM500 4.1 37.0 1.0
C3A A:HEM500 4.2 34.6 1.0
C07 A:S71800 4.2 36.3 1.0
C2D A:HEM500 4.2 36.3 1.0
C2C A:HEM500 4.2 35.0 1.0
C3D A:HEM500 4.2 33.5 1.0
C3C A:HEM500 4.3 34.4 1.0
C2B A:HEM500 4.3 33.6 1.0
C3B A:HEM500 4.3 37.5 1.0
NE1 A:TRP180 4.4 32.5 1.0
C05 A:S71800 4.4 39.8 1.0
C02 A:S71800 4.5 36.9 1.0
C06 A:S71800 4.9 41.9 1.0
C A:CYS186 4.9 31.9 1.0
N01 A:S71800 4.9 37.1 1.0
N A:GLY188 5.0 33.4 1.0

Iron binding site 2 out of 2 in 4cu0

Go back to Iron Binding Sites List in 4cu0
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:Fe500

b:37.8
occ:1.00
 FE B:HEM500 0.0 37.8 1.0
ND B:HEM500 1.9 32.5 1.0
NA B:HEM500 2.0 40.8 1.0
NB B:HEM500 2.0 35.5 1.0
NC B:HEM500 2.1 37.9 1.0
SG B:CYS186 2.5 35.7 1.0
C1D B:HEM500 2.9 33.2 1.0
C4D B:HEM500 2.9 34.6 1.0
C1B B:HEM500 3.0 33.7 1.0
C1A B:HEM500 3.0 35.4 1.0
C4B B:HEM500 3.0 38.8 1.0
C4A B:HEM500 3.0 29.1 1.0
C4C B:HEM500 3.0 31.3 1.0
C1C B:HEM500 3.0 35.7 1.0
CHB B:HEM500 3.4 31.3 1.0
CB B:CYS186 3.4 36.1 1.0
CHC B:HEM500 3.4 35.2 1.0
CHD B:HEM500 3.4 36.1 1.0
CHA B:HEM500 3.4 35.9 1.0
C04 B:S71800 3.8 41.7 1.0
C03 B:S71800 3.9 43.8 1.0
C07 B:S71800 4.0 42.0 1.0
C2D B:HEM500 4.2 37.1 1.0
C3D B:HEM500 4.2 37.6 1.0
C2B B:HEM500 4.2 33.3 1.0
C3A B:HEM500 4.2 36.2 1.0
C2A B:HEM500 4.2 35.1 1.0
CA B:CYS186 4.2 35.2 1.0
C3B B:HEM500 4.2 35.6 1.0
C3C B:HEM500 4.2 36.4 1.0
C2C B:HEM500 4.3 37.5 1.0
NE1 B:TRP180 4.3 38.7 1.0
C05 B:S71800 4.4 45.8 1.0
C02 B:S71800 4.5 38.4 1.0
N B:GLY188 4.9 34.0 1.0
N01 B:S71800 4.9 35.4 1.0
C06 B:S71800 4.9 39.7 1.0
C B:CYS186 5.0 31.7 1.0
CD1 B:TRP180 5.0 34.9 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 00:41:53 2024

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