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Zinc in PDB 6pou: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pou was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 79.61 / 2.19
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 109.923, 153.549, 175.089, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 24.3

Other elements in 6pou:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine also contains other interesting chemical elements:

Gadolinium (Gd) 8 atoms
Iron (Fe) 6 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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine (pdb code 6pou). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 9 binding sites of Zinc where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pou:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Zinc binding site 1 out of 9 in 6pou

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Zinc binding site 1 out of 9 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn506

b:31.2
occ:1.00
 SG A:CYS94 2.3 32.2 1.0
SG A:CYS99 2.3 25.5 1.0
SG B:CYS99 2.3 27.7 1.0
SG B:CYS94 2.4 32.2 1.0
CB B:CYS99 3.2 25.0 1.0
CB A:CYS99 3.3 27.8 1.0
CB B:CYS94 3.5 30.5 1.0
CB A:CYS94 3.5 31.4 1.0
CA A:CYS99 3.7 31.1 1.0
CA B:CYS99 3.8 25.4 1.0
N A:LEU100 4.1 32.6 1.0
N A:GLY101 4.1 38.1 1.0
N B:GLY101 4.2 28.6 1.0
N B:LEU100 4.2 32.1 1.0
C A:CYS99 4.3 38.9 1.0
CA A:GLY101 4.4 42.8 1.0
CA B:GLY101 4.5 31.5 1.0
C B:CYS99 4.5 31.4 1.0
CA A:CYS94 4.8 41.5 1.0
CA B:CYS94 4.8 27.2 1.0
C A:LEU100 4.9 31.0 1.0

Zinc binding site 2 out of 9 in 6pou

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Zinc binding site 2 out of 9 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-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-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn510

b:58.9
occ:1.00
 O B:HOH744 1.9 43.5 1.0
OD2 A:ASP369 2.1 67.8 1.0
NE2 B:HIS461 2.2 36.8 1.0
O A:HOH735 2.6 30.6 1.0
CG A:ASP369 3.0 57.9 1.0
CE1 B:HIS461 3.2 30.8 1.0
OD1 A:ASP369 3.2 58.9 1.0
CD2 B:HIS461 3.3 29.4 1.0
CG A:ARG365 3.8 46.6 1.0
CE1 B:PHE460 4.3 35.2 1.0
CD A:ARG365 4.3 58.4 1.0
ND1 B:HIS461 4.3 32.2 1.0
CG B:HIS461 4.4 41.1 1.0
CB A:ASP369 4.5 36.0 1.0
CB A:ARG365 4.5 32.5 1.0
CD1 B:PHE460 4.6 22.6 1.0
NE2 A:HIS371 4.6 59.1 1.0
CA A:ARG365 4.7 27.2 1.0
CE1 A:HIS371 4.8 58.6 1.0
CB B:SER455 4.8 30.4 1.0
C26 A:M16503 4.9 77.9 1.0

Zinc binding site 3 out of 9 in 6pou

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Zinc binding site 3 out of 9 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine


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 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn510

b:0.6
occ:1.00
 OD2 B:ASP369 2.1 93.8 1.0
O B:HOH740 2.1 95.7 1.0
NE2 A:HIS461 2.2 65.8 1.0
O A:HOH732 2.7 34.1 1.0
CE1 A:HIS461 3.0 54.9 1.0
CG B:ASP369 3.1 77.5 1.0
CD2 A:HIS461 3.3 50.0 1.0
OD1 B:ASP369 3.4 82.0 1.0
CG B:ARG365 4.1 44.2 1.0
ND1 A:HIS461 4.2 53.5 1.0
CE1 A:PHE460 4.3 23.8 1.0
CG A:HIS461 4.4 44.0 1.0
C26 B:M16503 4.4 68.2 1.0
CB B:ASP369 4.5 58.6 1.0
CD B:ARG365 4.5 46.1 1.0
CD1 A:PHE460 4.6 21.3 1.0
CB B:ARG365 4.7 38.5 1.0
O B:HOH713 4.8 56.0 1.0
C09 B:M16503 4.8 40.8 1.0
NE2 B:HIS371 4.9 51.2 0.6
CA B:ARG365 4.9 39.1 1.0
CB A:SER455 4.9 28.6 1.0

Zinc binding site 4 out of 9 in 6pou

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Zinc binding site 4 out of 9 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine


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 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn507

b:34.5
occ:1.00
 SG C:CYS99 2.3 38.1 1.0
SG D:CYS99 2.3 30.0 1.0
SG D:CYS94 2.3 32.2 1.0
SG C:CYS94 2.3 36.8 1.0
CB C:CYS99 3.3 28.8 1.0
CB D:CYS99 3.3 27.2 1.0
CB C:CYS94 3.3 32.7 1.0
CB D:CYS94 3.4 27.8 1.0
CA C:CYS99 3.7 30.2 1.0
CA D:CYS99 3.8 34.9 1.0
N C:GLY101 4.1 31.3 1.0
N D:GLY101 4.1 32.1 1.0
N C:LEU100 4.2 35.0 1.0
N D:LEU100 4.2 33.6 1.0
C C:CYS99 4.3 36.1 1.0
CA C:GLY101 4.4 38.5 1.0
CA D:GLY101 4.4 33.3 1.0
C D:CYS99 4.4 43.5 1.0
CA C:CYS94 4.8 34.3 1.0
CA D:CYS94 4.8 33.4 1.0
C C:LEU100 5.0 36.7 1.0
N C:CYS99 5.0 31.6 1.0

Zinc binding site 5 out of 9 in 6pou

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Zinc binding site 5 out of 9 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine


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 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn510

b:57.7
occ:1.00
 O C:HOH683 2.0 34.6 1.0
OD2 C:ASP369 2.2 66.0 1.0
NE2 D:HIS461 2.2 39.3 1.0
O C:HOH668 2.3 23.6 1.0
OD1 C:ASP369 2.3 45.0 1.0
CG C:ASP369 2.6 44.1 1.0
CE1 D:HIS461 3.2 26.2 1.0
CD2 D:HIS461 3.2 30.2 1.0
CG C:ARG365 3.9 56.8 1.0
CB C:ASP369 4.2 36.3 1.0
CE1 C:HIS371 4.3 52.6 1.0
ND1 D:HIS461 4.3 33.5 1.0
CG D:HIS461 4.4 45.2 1.0
CE1 D:PHE460 4.4 23.7 1.0
CB C:ARG365 4.5 37.0 1.0
CD C:ARG365 4.5 70.7 1.0
NE2 C:HIS371 4.6 48.5 1.0
CD1 D:PHE460 4.6 23.0 1.0
CB D:SER455 4.7 27.5 1.0
CA C:ARG365 4.7 27.7 1.0
O C:HOH650 4.9 41.6 1.0

Zinc binding site 6 out of 9 in 6pou

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Zinc binding site 6 out of 9 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine


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 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn509

b:0.5
occ:1.00
 O C:HOH687 2.0 0.0 1.0
OD2 D:ASP369 2.0 97.3 1.0
NE2 C:HIS461 2.2 71.7 1.0
O D:HOH734 2.7 30.3 1.0
CE1 C:HIS461 3.0 54.0 1.0
CG D:ASP369 3.1 76.4 1.0
CD2 C:HIS461 3.3 51.0 1.0
OD1 D:ASP369 3.4 77.8 1.0
ND1 C:HIS461 4.2 53.8 1.0
CE1 C:PHE460 4.3 25.2 1.0
CG D:ARG365 4.3 44.6 1.0
CG C:HIS461 4.3 52.7 1.0
CB D:ASP369 4.4 61.8 1.0
CD1 C:PHE460 4.5 21.5 1.0
CD D:ARG365 4.5 46.9 1.0
CB D:ARG365 4.7 32.6 1.0
CE1 D:HIS371 4.7 79.2 1.0
CB C:SER455 4.7 31.2 1.0
C09 D:M16503 4.8 39.6 1.0
NE2 D:HIS371 4.8 79.3 1.0
CA D:ARG365 4.9 29.0 1.0

Zinc binding site 7 out of 9 in 6pou

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Zinc binding site 7 out of 9 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 7 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Zn506

b:32.9
occ:1.00
 SG E:CYS94 2.3 30.3 1.0
SG F:CYS94 2.3 28.1 1.0
SG F:CYS99 2.4 23.6 1.0
SG E:CYS99 2.4 22.9 1.0
CB E:CYS99 3.2 24.6 1.0
CB F:CYS99 3.3 25.2 1.0
CB F:CYS94 3.3 24.4 1.0
CB E:CYS94 3.4 30.3 1.0
CA E:CYS99 3.7 35.4 1.0
CA F:CYS99 3.8 28.9 1.0
N E:GLY101 4.1 38.1 1.0
N E:LEU100 4.2 27.5 1.0
N F:GLY101 4.2 32.2 1.0
N F:LEU100 4.3 29.4 1.0
C E:CYS99 4.3 34.2 1.0
CA E:GLY101 4.3 36.5 1.0
C F:CYS99 4.5 28.4 1.0
CA F:GLY101 4.5 25.4 1.0
CA F:CYS94 4.7 29.9 1.0
CA E:CYS94 4.8 34.6 1.0
C E:LEU100 5.0 37.4 1.0

Zinc binding site 8 out of 9 in 6pou

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Zinc binding site 8 out of 9 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 8 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Zn508

b:51.3
occ:1.00
 O E:HOH715 2.0 34.4 1.0
OD2 E:ASP369 2.1 50.8 1.0
NE2 F:HIS461 2.3 40.5 1.0
O E:HOH719 2.4 17.5 1.0
CG E:ASP369 2.9 37.7 1.0
OD1 E:ASP369 3.1 35.8 1.0
CE1 F:HIS461 3.3 24.9 1.0
CD2 F:HIS461 3.3 26.5 1.0
CG E:ARG365 3.5 54.0 1.0
CE1 F:PHE460 4.3 24.9 1.0
CB E:ARG365 4.3 19.8 1.0
CB E:ASP369 4.4 28.9 1.0
ND1 F:HIS461 4.4 28.1 1.0
CG F:HIS461 4.4 32.4 1.0
CD E:ARG365 4.5 69.8 1.0
CD1 F:PHE460 4.5 20.9 1.0
CE1 E:HIS371 4.6 53.6 1.0
CA E:ARG365 4.6 30.6 1.0
CB F:SER455 4.7 25.4 1.0
NE2 E:HIS371 5.0 46.4 1.0

Zinc binding site 9 out of 9 in 6pou

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Zinc binding site 9 out of 9 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 9 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Zn808

b:1.0
occ:1.00
 OD2 F:ASP369 2.0 0.0 1.0
NE2 E:HIS461 2.2 68.0 1.0
O F:HOH1065 2.2 38.3 1.0
O E:HOH717 2.8 40.6 1.0
CG F:ASP369 3.0 92.2 1.0
CE1 E:HIS461 3.1 45.8 1.0
OD1 F:ASP369 3.2 98.3 1.0
CD2 E:HIS461 3.2 46.0 1.0
ND1 E:HIS461 4.2 47.5 1.0
CG E:HIS461 4.3 48.5 1.0
CG F:ARG365 4.4 44.8 1.0
CB F:ASP369 4.4 68.7 1.0
CE1 E:PHE460 4.4 22.6 1.0
C26 F:M16804 4.5 75.6 1.0
CD1 E:PHE460 4.6 21.8 1.0
CB F:ARG365 4.7 32.6 1.0
CA F:ARG365 4.7 25.4 1.0
CD F:ARG365 4.7 52.8 1.0
CB E:SER455 4.8 32.4 1.0
NE2 F:HIS371 4.9 88.8 1.0
C09 F:M16804 5.0 30.7 1.0

Reference:

M.A.Cinelli, C.T.Reidl, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target An Isoform-Specific Aspartate. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32302123
DOI: 10.1021/ACS.JMEDCHEM.9B01573
Page generated: Tue Oct 29 05:16:59 2024

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