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Zinc in PDB 5uo9: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine, PDB code: 5uo9 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) 38.87 / 2.19
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.376, 152.087, 108.219, 90.00, 90.59, 90.00
R / Rfree (%) 21.2 / 27.6

Other elements in 5uo9:

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

Magnesium (Mg) 1 atom
Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms
Calcium (Ca) 1 atom
Chlorine (Cl) 5 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine (pdb code 5uo9). 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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine, PDB code: 5uo9:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5uo9

Go back to Zinc Binding Sites List in 5uo9
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine


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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn506

b:46.7
occ:1.00
 SG A:CYS99 2.2 45.9 1.0
SG B:CYS99 2.3 43.5 1.0
SG A:CYS94 2.4 45.4 1.0
SG B:CYS94 2.5 45.0 1.0
CB B:CYS99 3.2 45.0 1.0
CB A:CYS94 3.2 44.5 1.0
CB A:CYS99 3.4 38.0 1.0
CB B:CYS94 3.5 53.1 1.0
CA B:CYS99 3.6 46.3 1.0
CA A:CYS99 3.9 45.5 1.0
N B:LEU100 4.0 48.5 1.0
N B:GLY101 4.0 37.3 1.0
N A:LEU100 4.1 48.8 1.0
N A:GLY101 4.2 38.6 1.0
C B:CYS99 4.2 49.9 1.0
C A:CYS99 4.4 50.2 1.0
CA B:GLY101 4.5 32.5 1.0
CA A:GLY101 4.6 43.5 1.0
CA A:CYS94 4.7 47.0 1.0
N B:CYS99 4.8 44.8 1.0
CA B:CYS94 4.9 52.8 1.0

Zinc binding site 2 out of 2 in 5uo9

Go back to Zinc Binding Sites List in 5uo9
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine


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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn505

b:45.8
occ:1.00
 O D:HOH604 2.1 73.4 1.0
SG C:CYS99 2.3 44.1 1.0
SG C:CYS94 2.4 43.8 1.0
SG D:CYS99 2.4 44.5 1.0
SG D:CYS94 2.5 36.5 1.0
CB D:CYS99 3.1 32.0 1.0
CB C:CYS99 3.3 30.2 1.0
CB C:CYS94 3.3 50.6 1.0
CB D:CYS94 3.5 41.4 1.0
CA C:CYS99 3.7 38.5 1.0
CA D:CYS99 3.7 42.1 1.0
N C:GLY101 4.0 42.9 1.0
N C:LEU100 4.1 42.1 1.0
N D:LEU100 4.1 44.7 1.0
C C:CYS99 4.3 43.9 1.0
N D:GLY101 4.3 43.7 1.0
C D:CYS99 4.3 45.1 1.0
CA C:GLY101 4.4 44.2 1.0
CA D:GLY101 4.7 37.7 1.0
CA C:CYS94 4.7 49.1 1.0
CA D:CYS94 4.9 40.2 1.0
N C:CYS99 4.9 42.0 1.0
N D:CYS99 4.9 41.0 1.0
C C:LEU100 4.9 40.3 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 11:06:17 2020

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