Zinc in PDB 5uob: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-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 (R)-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 (R)-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 (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile, PDB code: 5uob 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) 38.49 / 2.29
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.534, 153.951, 109.828, 90.00, 90.57, 90.00
R / Rfree (%) 22.1 / 27.9

Other elements in 5uob:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-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 (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile (pdb code 5uob). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 6 binding sites of Zinc where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-3-[(2-Amino-4-Methylquinolin-7-Yl)Methoxy]-5-(2- (Methylamino)Propyl)Benzonitrile, PDB code: 5uob:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6;

Zinc binding site 1 out of 6 in 5uob

Go back to Zinc Binding Sites List in 5uob
Zinc binding site 1 out of 6 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-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 (R)-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:Zn506

b:55.0
occ:1.00
SG B:CYS99 2.2 53.3 1.0
SG A:CYS99 2.4 46.6 1.0
SG B:CYS94 2.4 48.4 1.0
SG A:CYS94 2.5 55.2 1.0
CB B:CYS99 3.3 48.5 1.0
CB A:CYS99 3.3 47.2 1.0
CB B:CYS94 3.3 50.0 1.0
CB A:CYS94 3.5 52.2 1.0
CA A:CYS99 3.6 60.1 1.0
CA B:CYS99 3.7 52.9 1.0
N A:LEU100 3.8 56.7 1.0
C A:CYS99 4.2 61.3 1.0
N B:GLY101 4.2 61.0 1.0
N A:GLY101 4.3 55.4 1.0
N B:LEU100 4.3 58.0 1.0
C B:CYS99 4.4 54.5 1.0
CA B:GLY101 4.6 57.0 1.0
CA B:CYS94 4.7 59.9 1.0
CA A:GLY101 4.7 57.2 1.0
N A:CYS99 4.9 55.0 1.0
CA A:CYS94 4.9 56.3 1.0
CA A:LEU100 4.9 53.2 1.0
C A:LEU100 4.9 54.8 1.0
N B:CYS99 4.9 50.1 1.0

Zinc binding site 2 out of 6 in 5uob

Go back to Zinc Binding Sites List in 5uob
Zinc binding site 2 out of 6 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-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 (R)-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:53.4
occ:0.91
OD2 A:ASP369 2.0 48.8 1.0
O A:HOH618 2.1 41.0 1.0
O A:HOH615 2.1 44.1 1.0
NE2 B:HIS461 2.2 58.4 1.0
CG A:ASP369 2.9 50.8 1.0
CE1 B:HIS461 3.1 52.1 1.0
OD1 A:ASP369 3.1 46.7 1.0
CD2 B:HIS461 3.2 55.6 1.0
CB A:ARG365 3.6 50.1 1.0
CE2 B:PHE460 4.2 41.2 1.0
ND1 B:HIS461 4.2 49.8 1.0
CA A:ARG365 4.2 49.5 1.0
CB A:ASP369 4.3 52.4 1.0
CG B:HIS461 4.3 53.0 1.0
CB B:SER455 4.5 50.6 1.0
CD A:ARG365 4.6 61.4 1.0
CD2 B:PHE460 4.6 41.0 1.0
CG A:ARG365 4.6 54.7 1.0
O13 A:M4R503 4.6 70.2 1.0
C22 A:M4R503 4.6 73.3 1.0

Zinc binding site 3 out of 6 in 5uob

Go back to Zinc Binding Sites List in 5uob
Zinc binding site 3 out of 6 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-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 (R)-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:64.0
occ:0.96
OD2 B:ASP369 2.0 51.8 1.0
O B:HOH622 2.1 39.6 1.0
O A:HOH617 2.1 38.6 1.0
NE2 A:HIS461 2.2 53.4 1.0
CG B:ASP369 3.0 53.0 1.0
CE1 A:HIS461 3.1 52.3 1.0
CD2 A:HIS461 3.2 43.4 1.0
OD1 B:ASP369 3.2 63.9 1.0
CG B:ARG365 3.8 54.5 1.0
ND1 A:HIS461 4.2 50.0 1.0
CG A:HIS461 4.3 43.4 1.0
CE2 A:PHE460 4.3 37.9 1.0
CB B:ASP369 4.4 45.8 1.0
C22 B:M4R503 4.4 67.5 1.0
CB B:ARG365 4.5 49.1 1.0
CA B:ARG365 4.5 47.4 1.0
CD2 A:PHE460 4.7 40.5 1.0
CB A:SER455 4.8 57.0 1.0
C12 B:M4R503 4.8 56.2 1.0
C23 B:M4R503 5.0 68.2 1.0
C09 B:M4R503 5.0 53.1 1.0
C27 B:M4R503 5.0 65.7 1.0

Zinc binding site 4 out of 6 in 5uob

Go back to Zinc Binding Sites List in 5uob
Zinc binding site 4 out of 6 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-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 (R)-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:Zn506

b:50.5
occ:1.00
SG C:CYS94 2.4 48.5 1.0
SG D:CYS99 2.4 38.7 1.0
SG C:CYS99 2.4 48.9 1.0
SG D:CYS94 2.5 48.6 1.0
CB D:CYS99 3.1 39.8 1.0
CB D:CYS94 3.2 49.3 1.0
CB C:CYS94 3.2 50.5 1.0
CB C:CYS99 3.4 46.7 1.0
CA D:CYS99 3.6 47.8 1.0
CA C:CYS99 3.8 50.5 1.0
N D:LEU100 4.0 50.6 1.0
N C:LEU100 4.2 52.8 1.0
N C:GLY101 4.2 61.6 1.0
N D:GLY101 4.2 54.7 1.0
C D:CYS99 4.3 50.3 1.0
C C:CYS99 4.4 55.0 1.0
CA C:GLY101 4.4 60.4 1.0
CA C:CYS94 4.6 52.3 1.0
CA D:GLY101 4.6 53.1 1.0
CA D:CYS94 4.7 56.1 1.0
N D:CYS99 4.9 44.6 1.0
C C:LEU100 5.0 60.9 1.0

Zinc binding site 5 out of 6 in 5uob

Go back to Zinc Binding Sites List in 5uob
Zinc binding site 5 out of 6 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-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 5 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-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:57.7
occ:0.90
OD2 C:ASP369 2.0 55.0 1.0
O C:HOH621 2.1 30.8 1.0
NE2 D:HIS461 2.1 53.4 1.0
O C:HOH620 2.2 39.4 1.0
OD1 C:ASP369 2.2 53.5 1.0
CG C:ASP369 2.5 54.5 1.0
CE1 D:HIS461 3.0 51.9 1.0
CD2 D:HIS461 3.2 56.0 1.0
CG C:ARG365 3.6 44.4 1.0
CB C:ASP369 4.0 51.8 1.0
ND1 D:HIS461 4.2 51.8 1.0
C22 C:M4R503 4.3 74.8 1.0
CG D:HIS461 4.3 53.3 1.0
CB C:ARG365 4.4 36.0 1.0
CA C:ARG365 4.5 43.0 1.0
CE2 D:PHE460 4.5 40.7 1.0
CD2 D:PHE460 4.7 38.9 1.0
CD C:ARG365 4.7 53.2 1.0
O13 C:M4R503 4.8 74.3 1.0
CB D:SER455 4.8 44.7 1.0
C21 C:M4R503 4.9 76.1 1.0
CA C:ASP369 4.9 54.9 1.0
C23 C:M4R503 5.0 74.8 1.0
C27 C:M4R503 5.0 73.7 1.0

Zinc binding site 6 out of 6 in 5uob

Go back to Zinc Binding Sites List in 5uob
Zinc binding site 6 out of 6 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-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 6 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-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:55.7
occ:0.81
OD2 D:ASP369 2.1 55.4 1.0
NE2 C:HIS461 2.1 60.1 1.0
O C:HOH623 2.1 35.1 1.0
O D:HOH614 2.1 44.2 1.0
OD1 D:ASP369 2.3 45.8 1.0
CG D:ASP369 2.5 51.5 1.0
CE1 C:HIS461 3.0 55.9 1.0
CD2 C:HIS461 3.2 56.5 1.0
CG D:ARG365 3.7 56.5 1.0
CB D:ASP369 4.1 42.0 1.0
ND1 C:HIS461 4.2 53.3 1.0
CG C:HIS461 4.3 50.5 1.0
C22 D:M4R503 4.3 68.3 1.0
CE2 C:PHE460 4.4 40.9 1.0
CB D:ARG365 4.5 46.9 1.0
CA D:ARG365 4.6 49.7 1.0
O13 D:M4R503 4.6 60.3 1.0
CD2 C:PHE460 4.7 38.4 1.0
C21 D:M4R503 4.8 61.6 1.0
CD D:ARG365 4.9 65.1 1.0
CB C:SER455 4.9 46.6 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

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy