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Iron in PDB 4uh8: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh8 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) 48.394 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.940, 106.320, 156.850, 90.00, 90.00, 90.00
R / Rfree (%) 16.14 / 21.74

Other elements in 4uh8:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine 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 N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine (pdb code 4uh8). 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 N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh8:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4uh8

Go back to Iron Binding Sites List in 4uh8
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine


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 N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:26.9
occ:1.00
 FE A:HEM500 0.0 26.9 1.0
NC A:HEM500 2.0 20.5 1.0
NB A:HEM500 2.1 18.3 1.0
NA A:HEM500 2.1 25.7 1.0
ND A:HEM500 2.1 23.7 1.0
SG A:CYS186 2.5 26.6 1.0
C4C A:HEM500 3.0 21.5 1.0
C1D A:HEM500 3.0 22.4 1.0
C1B A:HEM500 3.0 21.1 1.0
C4A A:HEM500 3.1 23.6 1.0
C1C A:HEM500 3.1 21.5 1.0
C4D A:HEM500 3.1 24.5 1.0
C4B A:HEM500 3.1 25.5 1.0
C1A A:HEM500 3.1 29.9 1.0
CHD A:HEM500 3.3 21.6 1.0
CB A:CYS186 3.4 21.3 1.0
CHB A:HEM500 3.4 22.0 1.0
CHA A:HEM500 3.5 24.9 1.0
CHC A:HEM500 3.5 26.6 1.0
C04 A:EXI800 4.0 25.7 1.0
CA A:CYS186 4.1 22.2 1.0
C03 A:EXI800 4.1 24.4 1.0
C05 A:EXI800 4.2 22.4 1.0
C3C A:HEM500 4.3 22.1 1.0
NE1 A:TRP180 4.3 25.1 1.0
C2B A:HEM500 4.3 25.6 1.0
C2D A:HEM500 4.3 19.9 1.0
C3A A:HEM500 4.3 26.2 1.0
C2C A:HEM500 4.3 22.8 1.0
C3D A:HEM500 4.3 22.8 1.0
C3B A:HEM500 4.3 23.5 1.0
C2A A:HEM500 4.4 30.5 1.0
C07 A:EXI800 4.4 22.2 1.0
C02 A:EXI800 4.5 26.7 1.0
C06 A:EXI800 4.6 34.4 1.0
N01 A:EXI800 4.7 29.6 1.0
N A:GLY188 4.8 26.1 1.0
C A:CYS186 4.9 30.8 1.0
CD1 A:TRP180 4.9 20.9 1.0
N A:VAL187 5.0 30.2 1.0

Iron binding site 2 out of 2 in 4uh8

Go back to Iron Binding Sites List in 4uh8
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine


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 N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:30.1
occ:1.00
 FE B:HEM500 0.0 30.1 1.0
ND B:HEM500 2.1 27.0 1.0
NB B:HEM500 2.1 23.8 1.0
NA B:HEM500 2.1 25.4 1.0
NC B:HEM500 2.1 23.1 1.0
SG B:CYS186 2.5 28.4 1.0
C1D B:HEM500 3.0 30.5 1.0
C1B B:HEM500 3.1 24.4 1.0
C4A B:HEM500 3.1 19.5 1.0
C4C B:HEM500 3.1 23.7 1.0
C4D B:HEM500 3.1 27.9 1.0
C1A B:HEM500 3.1 29.1 1.0
C4B B:HEM500 3.1 24.7 1.0
C1C B:HEM500 3.1 24.6 1.0
CHD B:HEM500 3.4 27.0 1.0
CHB B:HEM500 3.4 24.0 1.0
CB B:CYS186 3.4 25.1 1.0
CHA B:HEM500 3.5 24.6 1.0
CHC B:HEM500 3.5 22.5 1.0
C04 B:EXI800 3.9 30.1 1.0
C05 B:EXI800 4.1 29.8 1.0
C07 B:EXI800 4.1 27.8 1.0
C03 B:EXI800 4.2 30.6 1.0
CA B:CYS186 4.2 26.2 1.0
C2B B:HEM500 4.3 27.2 1.0
C2D B:HEM500 4.3 27.4 1.0
C3A B:HEM500 4.3 20.8 1.0
C3D B:HEM500 4.3 27.9 1.0
C3B B:HEM500 4.3 23.4 1.0
C3C B:HEM500 4.3 25.8 1.0
NE1 B:TRP180 4.3 29.1 1.0
C2A B:HEM500 4.3 26.8 1.0
C2C B:HEM500 4.3 30.4 1.0
C06 B:EXI800 4.6 32.6 1.0
C02 B:EXI800 4.6 31.6 1.0
N01 B:EXI800 4.8 32.1 1.0
N B:GLY188 4.8 28.7 1.0
C B:CYS186 4.9 26.5 1.0
N B:VAL187 5.0 29.2 1.0
CD1 B:TRP180 5.0 27.7 1.0

Reference:

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem. V. 58 5548 2015.
ISSN: ISSN 0022-2623
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573
Page generated: Mon Aug 5 13:25:51 2024

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