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Iron in PDB 5uod: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile, PDB code: 5uod 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) 78.33 / 2.01
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.540, 106.060, 156.650, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 21.1

Other elements in 5uod:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile 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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile (pdb code 5uod). 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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile, PDB code: 5uod:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5uod

Go back to Iron Binding Sites List in 5uod
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile


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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:28.0
occ:1.00
 FE A:HEM501 0.0 28.0 1.0
ND A:HEM501 2.1 24.5 1.0
NB A:HEM501 2.1 21.2 1.0
NC A:HEM501 2.1 23.3 1.0
NA A:HEM501 2.1 26.4 1.0
SG A:CYS186 2.3 26.3 1.0
C4D A:HEM501 3.0 25.7 1.0
C1D A:HEM501 3.1 30.6 1.0
C4C A:HEM501 3.1 24.2 1.0
C1A A:HEM501 3.1 21.7 1.0
C1B A:HEM501 3.1 22.5 1.0
C4B A:HEM501 3.1 26.6 1.0
C1C A:HEM501 3.1 25.4 1.0
C4A A:HEM501 3.1 26.3 1.0
CB A:CYS186 3.3 26.6 1.0
CHA A:HEM501 3.4 21.6 1.0
CHD A:HEM501 3.4 24.2 1.0
CHC A:HEM501 3.5 29.6 1.0
CHB A:HEM501 3.5 24.8 1.0
C04 A:8EY503 3.9 27.3 1.0
C05 A:8EY503 4.0 27.7 1.0
CA A:CYS186 4.1 26.5 1.0
C03 A:8EY503 4.2 25.1 1.0
C11 A:8EY503 4.2 23.9 1.0
C3D A:HEM501 4.3 25.0 1.0
C2B A:HEM501 4.3 21.6 1.0
C2D A:HEM501 4.3 27.1 1.0
C3B A:HEM501 4.3 22.5 1.0
C2A A:HEM501 4.3 23.3 1.0
C3C A:HEM501 4.3 23.6 1.0
NE1 A:TRP180 4.3 26.8 1.0
C3A A:HEM501 4.4 27.6 1.0
C2C A:HEM501 4.4 24.8 1.0
C06 A:8EY503 4.4 30.3 1.0
C10 A:8EY503 4.4 23.9 1.0
C02 A:8EY503 4.6 27.1 1.0
N01 A:8EY503 4.7 22.9 1.0
N A:GLY188 4.7 28.7 1.0
C A:CYS186 4.8 27.5 1.0
N A:VAL187 5.0 24.0 1.0
CD1 A:TRP180 5.0 27.5 1.0

Iron binding site 2 out of 2 in 5uod

Go back to Iron Binding Sites List in 5uod
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile


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 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:28.9
occ:1.00
 FE B:HEM501 0.0 28.9 1.0
ND B:HEM501 2.1 29.9 1.0
NB B:HEM501 2.1 24.8 1.0
NA B:HEM501 2.1 29.5 1.0
NC B:HEM501 2.1 26.5 1.0
SG B:CYS186 2.3 28.7 1.0
C1D B:HEM501 3.1 31.0 1.0
C1B B:HEM501 3.1 29.8 1.0
C4D B:HEM501 3.1 28.5 1.0
C4C B:HEM501 3.1 24.0 1.0
C4A B:HEM501 3.1 21.7 1.0
C4B B:HEM501 3.1 29.6 1.0
C1A B:HEM501 3.1 29.9 1.0
C1C B:HEM501 3.2 29.4 1.0
CB B:CYS186 3.4 25.6 1.0
CHD B:HEM501 3.4 27.1 1.0
CHB B:HEM501 3.4 25.6 1.0
CHA B:HEM501 3.5 27.5 1.0
CHC B:HEM501 3.5 29.3 1.0
C04 B:8EY503 3.9 32.0 1.0
C05 B:8EY503 4.0 34.4 1.0
CA B:CYS186 4.2 24.0 1.0
C03 B:8EY503 4.2 31.0 1.0
C11 B:8EY503 4.2 32.3 1.0
C2D B:HEM501 4.3 30.3 1.0
C3D B:HEM501 4.3 27.0 1.0
C2B B:HEM501 4.3 29.0 1.0
NE1 B:TRP180 4.3 29.4 1.0
C3B B:HEM501 4.3 29.0 1.0
C3A B:HEM501 4.3 27.1 1.0
C3C B:HEM501 4.3 28.4 1.0
C2A B:HEM501 4.3 29.8 1.0
C2C B:HEM501 4.4 30.6 1.0
C06 B:8EY503 4.4 37.6 1.0
C10 B:8EY503 4.5 32.4 1.0
C02 B:8EY503 4.6 29.6 1.0
N01 B:8EY503 4.7 31.7 1.0
N B:GLY188 4.8 27.8 1.0
C B:CYS186 4.9 19.2 1.0
CD1 B:TRP180 5.0 27.6 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Nitrile in the Hole: Discovery of A Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem. V. 60 3958 2017.
ISSN: ISSN 1520-4804
PubMed: 28422508
DOI: 10.1021/ACS.JMEDCHEM.7B00259
Page generated: Tue Aug 6 09:59:51 2024

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