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Zinc in PDB 5uo8: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino) Methyl)Benzonitrile

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-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-Aminoquinolin-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-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino) Methyl)Benzonitrile, PDB code: 5uo8 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) 49.54 / 2.18
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.370, 152.740, 108.511, 90.00, 90.74, 90.00
R / Rfree (%) 20.6 / 27.2

Other elements in 5uo8:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino) Methyl)Benzonitrile also contains other interesting chemical elements:

Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino) Methyl)Benzonitrile (pdb code 5uo8). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino) Methyl)Benzonitrile, PDB code: 5uo8:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5uo8

Go back to Zinc Binding Sites List in 5uo8
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino) Methyl)Benzonitrile


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino) Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn506

b:40.9
occ:1.00
SG B:CYS94 2.4 42.4 1.0
SG A:CYS94 2.4 38.5 1.0
SG A:CYS99 2.4 41.5 1.0
SG B:CYS99 2.4 33.9 1.0
CB A:CYS99 3.3 33.9 1.0
CB B:CYS99 3.3 32.6 1.0
CB A:CYS94 3.3 45.6 1.0
CB B:CYS94 3.4 33.0 1.0
CA A:CYS99 3.7 37.5 1.0
CA B:CYS99 3.8 37.0 1.0
N A:GLY101 4.1 43.8 1.0
N A:LEU100 4.1 52.6 1.0
N B:LEU100 4.2 30.7 1.0
N B:GLY101 4.2 42.0 1.0
C A:CYS99 4.3 44.6 1.0
CA B:GLY101 4.4 26.0 1.0
C B:CYS99 4.4 46.6 1.0
CA A:GLY101 4.5 51.4 1.0
CA A:CYS94 4.7 42.6 1.0
CA B:CYS94 4.8 39.3 1.0
N A:CYS99 5.0 40.3 1.0

Zinc binding site 2 out of 2 in 5uo8

Go back to Zinc Binding Sites List in 5uo8
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino) Methyl)Benzonitrile


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 3-[(2-Aminoquinolin-7-Yl)Methoxy]-5-((Methylamino) Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn506

b:38.9
occ:1.00
SG C:CYS94 2.2 39.4 1.0
SG C:CYS99 2.3 36.7 1.0
SG D:CYS94 2.4 37.5 1.0
SG D:CYS99 2.4 31.4 1.0
CB D:CYS99 3.0 29.3 1.0
CB C:CYS99 3.3 26.7 1.0
CB D:CYS94 3.3 35.2 1.0
CB C:CYS94 3.4 44.2 1.0
CA C:CYS99 3.7 42.9 1.0
CA D:CYS99 3.7 37.4 1.0
N C:GLY101 3.9 27.9 1.0
N C:LEU100 4.0 33.2 1.0
N D:GLY101 4.1 29.5 1.0
N D:LEU100 4.2 32.0 1.0
C C:CYS99 4.2 40.8 1.0
CA C:GLY101 4.4 34.3 1.0
C D:CYS99 4.4 43.4 1.0
CA D:GLY101 4.5 32.1 1.0
CA D:CYS94 4.7 39.0 1.0
CA C:CYS94 4.7 42.4 1.0
C C:LEU100 4.9 35.9 1.0
N C:CYS99 5.0 31.3 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: Wed Dec 16 11:06:14 2020

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