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Iron in PDB 5uoa: Structure of Human 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 Human 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 Human 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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile, PDB code: 5uoa 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) 38.51 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.476, 109.662, 154.051, 90.00, 90.00, 90.00
R / Rfree (%) 22.3 / 28.1

Other elements in 5uoa:

The structure of Structure of Human 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:

Zinc (Zn) 3 atoms
Gadolinium (Gd) 2 atoms
Chlorine (Cl) 2 atoms

Iron Binding Sites:

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

Iron binding site 1 out of 2 in 5uoa

Go back to Iron Binding Sites List in 5uoa
Iron binding site 1 out of 2 in the Structure of Human 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 Human 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:75.5
occ:1.00
 FE A:HEM501 0.0 75.5 1.0
ND A:HEM501 2.0 81.9 1.0
NC A:HEM501 2.1 92.8 1.0
NA A:HEM501 2.2 78.4 1.0
NB A:HEM501 2.2 71.0 1.0
SG A:CYS184 2.3 54.9 1.0
C1D A:HEM501 3.0 89.1 1.0
C4C A:HEM501 3.0 91.5 1.0
C4D A:HEM501 3.1 81.3 1.0
C1C A:HEM501 3.1 85.5 1.0
CB A:CYS184 3.2 55.0 1.0
C4B A:HEM501 3.2 69.3 1.0
C1B A:HEM501 3.2 67.7 1.0
C1A A:HEM501 3.2 72.2 1.0
C4A A:HEM501 3.2 73.2 1.0
CHD A:HEM501 3.3 94.5 1.0
CHA A:HEM501 3.5 68.6 1.0
CHC A:HEM501 3.5 76.8 1.0
CHB A:HEM501 3.5 73.2 1.0
C04 A:8EY502 3.9 79.8 1.0
CA A:CYS184 4.0 53.3 1.0
C05 A:8EY502 4.1 88.1 1.0
C03 A:8EY502 4.2 77.1 1.0
C2D A:HEM501 4.2 84.1 1.0
C3C A:HEM501 4.3 91.5 1.0
C3D A:HEM501 4.3 83.4 1.0
C2C A:HEM501 4.3 95.7 1.0
NE1 A:TRP178 4.3 62.1 1.0
C2B A:HEM501 4.3 65.5 1.0
C3B A:HEM501 4.3 66.4 1.0
C11 A:8EY502 4.4 71.7 1.0
C3A A:HEM501 4.4 70.9 1.0
C2A A:HEM501 4.4 70.8 1.0
C10 A:8EY502 4.4 83.9 1.0
C02 A:8EY502 4.5 77.1 1.0
C06 A:8EY502 4.6 92.4 1.0
N01 A:8EY502 4.6 84.3 1.0
C A:CYS184 4.8 59.7 1.0
N A:VAL185 4.9 56.1 1.0
N A:GLY186 4.9 55.9 1.0
CD1 A:TRP178 5.0 66.1 1.0

Iron binding site 2 out of 2 in 5uoa

Go back to Iron Binding Sites List in 5uoa
Iron binding site 2 out of 2 in the Structure of Human 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 Human 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:92.8
occ:1.00
 FE B:HEM501 0.0 92.8 1.0
ND B:HEM501 2.1 82.8 1.0
SG B:CYS184 2.1 47.6 1.0
NC B:HEM501 2.1 86.9 1.0
NB B:HEM501 2.1 81.9 1.0
NA B:HEM501 2.2 87.0 1.0
C1D B:HEM501 3.0 67.5 1.0
C4C B:HEM501 3.0 63.8 1.0
C4D B:HEM501 3.1 84.6 1.0
C1B B:HEM501 3.1 82.5 1.0
C4A B:HEM501 3.1 81.0 1.0
C1C B:HEM501 3.2 78.4 1.0
C1A B:HEM501 3.2 78.5 1.0
C4B B:HEM501 3.2 76.2 1.0
CHD B:HEM501 3.4 63.8 1.0
C05 B:8EY502 3.4 86.8 1.0
C04 B:8EY502 3.4 76.6 1.0
CHB B:HEM501 3.5 78.2 1.0
CB B:CYS184 3.5 64.3 1.0
CHA B:HEM501 3.5 80.0 1.0
CHC B:HEM501 3.5 75.5 1.0
C06 B:8EY502 3.7 81.0 1.0
C11 B:8EY502 3.8 63.1 1.0
C10 B:8EY502 3.9 90.2 1.0
C03 B:8EY502 3.9 79.6 1.0
N01 B:8EY502 4.3 85.1 1.0
C2D B:HEM501 4.3 63.7 1.0
C3C B:HEM501 4.3 81.2 1.0
C02 B:8EY502 4.3 81.8 1.0
C3D B:HEM501 4.3 70.6 1.0
C2C B:HEM501 4.3 82.0 1.0
C3A B:HEM501 4.3 83.5 1.0
C2A B:HEM501 4.3 76.6 1.0
C2B B:HEM501 4.4 87.9 1.0
CA B:CYS184 4.4 56.1 1.0
C3B B:HEM501 4.4 82.3 1.0
C07 B:8EY502 4.4 91.4 1.0
C09 B:8EY502 4.5 90.2 1.0
NE1 B:TRP178 4.7 61.2 1.0
C08 B:8EY502 4.8 91.5 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 09:58:51 2024

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