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Zinc 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:

Iron (Fe) 2 atoms
Gadolinium (Gd) 2 atoms
Chlorine (Cl) 2 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-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile (pdb code 5uoa). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc 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 Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 5uoa

Go back to Zinc Binding Sites List in 5uoa
Zinc binding site 1 out of 3 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 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-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn506

b:67.7
occ:1.00
 SG A:CYS94 2.3 62.9 1.0
SG B:CYS99 2.4 70.7 1.0
SG A:CYS99 2.4 69.0 1.0
SG B:CYS94 2.5 75.2 1.0
CB A:CYS99 3.2 61.2 1.0
CB B:CYS99 3.4 64.5 1.0
CB B:CYS94 3.4 68.2 1.0
CB A:CYS94 3.5 75.3 1.0
CA A:CYS99 3.8 64.8 1.0
CA B:CYS99 3.9 66.2 1.0
N B:GLY101 4.1 68.2 1.0
N A:GLY101 4.2 77.2 1.0
N B:LEU100 4.3 77.8 1.0
N A:LEU100 4.3 76.0 1.0
CA B:GLY101 4.4 57.4 1.0
C A:CYS99 4.4 73.3 1.0
C B:CYS99 4.5 77.9 1.0
CA A:GLY101 4.6 83.4 1.0
CA B:CYS94 4.8 71.7 1.0
CA A:CYS94 4.9 75.8 1.0

Zinc binding site 2 out of 3 in 5uoa

Go back to Zinc Binding Sites List in 5uoa
Zinc binding site 2 out of 3 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 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-Amino-4-Methylquinolin-7-Yl)Methoxy]-5- ((Methylamino)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn509

b:70.2
occ:0.49
 OD2 B:ASP369 2.1 80.8 1.0
O A:HOH627 2.1 77.6 1.0
O A:HOH626 2.1 58.7 1.0
NE2 A:HIS461 2.2 92.4 1.0
CG B:ASP369 2.9 78.9 1.0
OD1 B:ASP369 3.0 91.4 1.0
CE1 A:HIS461 3.1 84.1 1.0
CD2 A:HIS461 3.3 76.9 1.0
CG B:ARG365 3.6 76.7 1.0
ND1 A:HIS461 4.3 76.4 1.0
CE1 A:PHE460 4.3 55.9 1.0
CB B:ASP369 4.3 65.7 1.0
CG A:HIS461 4.4 70.2 1.0
OG A:SER455 4.4 68.5 1.0
CB B:ARG365 4.4 47.4 1.0
C22 B:8EY503 4.4 98.9 1.0
CA B:ARG365 4.5 54.0 1.0
CD1 A:PHE460 4.7 65.5 1.0
CD B:ARG365 4.7 83.0 1.0
C12 B:8EY503 4.8 63.7 1.0
C23 B:8EY503 4.8 0.7 1.0
C30 B:8EY503 4.8 0.5 1.0
CB A:SER455 5.0 65.5 1.0
C21 B:8EY503 5.0 91.3 1.0
O B:ARG365 5.0 55.6 1.0

Zinc binding site 3 out of 3 in 5uoa

Go back to Zinc Binding Sites List in 5uoa
Zinc binding site 3 out of 3 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 Zinc with other atoms in the Zn binding site number 3 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:Zn510

b:72.5
occ:0.72
 O A:HOH624 2.1 53.5 1.0
OD2 A:ASP369 2.1 78.1 1.0
O A:HOH628 2.1 48.4 1.0
NE2 B:HIS461 2.3 88.9 1.0
CG A:ASP369 2.9 73.1 1.0
OD1 A:ASP369 3.1 77.1 1.0
CE1 B:HIS461 3.2 79.7 1.0
CG A:ARG365 3.3 71.3 1.0
CD2 B:HIS461 3.3 90.4 1.0
CB A:ARG365 4.0 46.3 1.0
CE1 B:PHE460 4.3 46.8 1.0
CA A:ARG365 4.3 44.4 1.0
ND1 B:HIS461 4.3 81.8 1.0
CB B:SER455 4.4 63.1 1.0
CB A:ASP369 4.4 61.4 1.0
CD A:ARG365 4.4 85.6 1.0
CG B:HIS461 4.4 82.2 1.0
CD1 B:PHE460 4.6 46.5 1.0
C22 A:8EY503 4.7 92.9 1.0
O13 A:8EY503 4.8 78.4 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: Mon Oct 28 11:22:32 2024

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