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Zinc in PDB 5uoc: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile

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

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

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile, PDB code: 5uoc 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) 39.06 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.961, 153.504, 109.734, 90.00, 90.62, 90.00
R / Rfree (%) 21.2 / 28.8

Other elements in 5uoc:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms
Chlorine (Cl) 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 (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile (pdb code 5uoc). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile, PDB code: 5uoc:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5uoc

Go back to Zinc Binding Sites List in 5uoc
Zinc binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)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 (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn507

b:67.8
occ:1.00
 SG A:CYS99 2.2 59.4 1.0
SG A:CYS94 2.3 74.9 1.0
SG B:CYS99 2.4 69.0 1.0
SG B:CYS94 2.6 68.2 1.0
CB A:CYS99 3.3 60.8 1.0
CB B:CYS99 3.3 73.7 1.0
CB A:CYS94 3.4 65.9 1.0
CB B:CYS94 3.4 74.6 1.0
CA A:CYS99 3.8 72.0 1.0
CA B:CYS99 3.9 76.5 1.0
N A:GLY101 3.9 71.0 1.0
N A:LEU100 4.1 75.3 1.0
N B:GLY101 4.3 69.3 1.0
N B:LEU100 4.3 59.7 1.0
C A:CYS99 4.3 72.3 1.0
CA A:GLY101 4.3 76.4 1.0
C B:CYS99 4.5 67.6 1.0
CA B:GLY101 4.6 63.8 1.0
CA A:CYS94 4.8 68.0 1.0
CA B:CYS94 4.9 65.5 1.0
C A:LEU100 5.0 68.1 1.0

Zinc binding site 2 out of 4 in 5uoc

Go back to Zinc Binding Sites List in 5uoc
Zinc binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)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 (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn511

b:57.1
occ:0.63
 OD2 B:ASP369 2.0 82.0 1.0
O B:HOH612 2.1 78.1 1.0
OD1 B:ASP369 2.1 72.4 1.0
O B:HOH606 2.1 44.2 1.0
NE2 A:HIS461 2.2 69.2 1.0
CG B:ASP369 2.3 72.8 1.0
CE1 A:HIS461 3.1 70.1 1.0
CD2 A:HIS461 3.2 70.2 1.0
CB B:ASP369 3.7 56.6 1.0
CG B:ARG365 4.2 73.4 1.0
ND1 A:HIS461 4.3 64.9 1.0
CG A:HIS461 4.3 64.9 1.0
NE2 B:HIS371 4.5 92.7 1.0
CD B:ARG365 4.5 79.6 1.0
CB B:ARG365 4.5 66.5 1.0
CA B:ARG365 4.5 60.2 1.0
CE1 A:PHE460 4.6 47.9 1.0
CE1 B:HIS371 4.7 95.0 1.0
CA B:ASP369 4.8 59.0 1.0
O B:ARG365 4.8 54.4 1.0
OG A:SER455 4.9 53.0 1.0
CD1 A:PHE460 4.9 52.6 1.0
O B:HOH602 5.0 50.4 1.0

Zinc binding site 3 out of 4 in 5uoc

Go back to Zinc Binding Sites List in 5uoc
Zinc binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)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 (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn507

b:61.2
occ:1.00
 SG C:CYS99 2.1 62.0 1.0
SG C:CYS94 2.3 63.0 1.0
SG D:CYS94 2.4 75.0 1.0
SG D:CYS99 2.5 60.8 1.0
CB D:CYS99 3.2 59.3 1.0
CB C:CYS99 3.3 54.3 1.0
CB C:CYS94 3.4 70.8 1.0
CB D:CYS94 3.4 61.6 1.0
CA D:CYS99 3.7 78.2 1.0
CA C:CYS99 3.8 68.7 1.0
N C:GLY101 4.0 64.4 1.0
N D:LEU100 4.0 64.7 1.0
N C:LEU100 4.0 73.2 1.0
C C:CYS99 4.2 75.1 1.0
N D:GLY101 4.3 75.1 1.0
CA C:GLY101 4.4 78.8 1.0
C D:CYS99 4.4 70.8 1.0
CA D:GLY101 4.7 78.9 1.0
CA C:CYS94 4.8 64.8 1.0
CA D:CYS94 4.8 63.6 1.0
C C:LEU100 4.9 65.9 1.0

Zinc binding site 4 out of 4 in 5uoc

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


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn511

b:52.9
occ:0.67
 OD2 D:ASP369 2.0 71.0 1.0
O D:HOH605 2.1 44.1 1.0
OD1 D:ASP369 2.2 76.5 1.0
NE2 C:HIS461 2.2 57.1 1.0
O D:HOH604 2.2 40.1 1.0
CG D:ASP369 2.4 79.2 1.0
CD2 C:HIS461 3.2 73.2 1.0
CE1 C:HIS461 3.2 69.2 1.0
CG D:ARG365 3.9 77.3 1.0
CB D:ASP369 4.0 58.1 1.0
ND1 C:HIS461 4.3 66.1 1.0
CG C:HIS461 4.3 59.5 1.0
O4 D:H4B502 4.5 0.4 1.0
CB D:ARG365 4.5 57.7 1.0
CE1 C:PHE460 4.6 51.2 1.0
CE1 D:HIS371 4.6 0.9 1.0
CA D:ARG365 4.6 52.6 1.0
CD D:ARG365 4.7 78.2 1.0
CB C:SER455 4.7 56.6 1.0
CD1 C:PHE460 4.7 41.6 1.0
CA D:ASP369 4.9 58.5 1.0
NE2 D:HIS371 4.9 0.1 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 11:06:16 2020

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