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Zinc in PDB 8fgu: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine, PDB code: 8fgu 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) 38.95 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.869, 153.859, 108.933, 90, 90.65, 90
R / Rfree (%) 20.3 / 25.2

Other elements in 8fgu:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine also contains other interesting chemical elements:

Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms
Chlorine (Cl) 4 atoms
Fluorine (F) 16 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine (pdb code 8fgu). 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 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine, PDB code: 8fgu:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 8fgu

Go back to Zinc Binding Sites List in 8fgu
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-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 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn510

b:47.6
occ:1.00
SG B:CYS94 2.3 43.1 1.0
SG A:CYS94 2.3 53.4 1.0
SG B:CYS99 2.3 41.8 1.0
SG A:CYS99 2.4 50.1 1.0
CB B:CYS99 3.2 42.0 1.0
CB A:CYS99 3.3 50.0 1.0
CB A:CYS94 3.4 49.0 1.0
CB B:CYS94 3.5 46.4 1.0
CA B:CYS99 3.7 49.7 1.0
CA A:CYS99 3.7 55.9 1.0
N B:GLY101 4.1 40.4 1.0
N A:GLY101 4.2 52.0 1.0
N A:LEU100 4.2 50.7 1.0
N B:LEU100 4.2 47.4 1.0
C A:CYS99 4.4 51.5 1.0
C B:CYS99 4.4 53.6 1.0
O B:HOH794 4.4 53.9 1.0
CA A:GLY101 4.5 49.7 1.0
CA B:GLY101 4.5 40.2 1.0
CA A:CYS94 4.7 57.9 1.0
CA B:CYS94 4.9 48.7 1.0
N B:CYS99 5.0 51.1 1.0
O B:HOH707 5.0 49.7 1.0

Zinc binding site 2 out of 2 in 8fgu

Go back to Zinc Binding Sites List in 8fgu
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-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 4-(Difluoromethyl)-6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn510

b:38.5
occ:1.00
SG C:CYS94 2.3 40.1 1.0
SG C:CYS99 2.4 40.4 1.0
SG D:CYS94 2.5 40.8 1.0
SG D:CYS99 2.5 37.1 1.0
CB D:CYS99 3.1 38.4 1.0
CB C:CYS99 3.1 31.7 1.0
CB D:CYS94 3.4 44.0 1.0
CB C:CYS94 3.4 45.2 1.0
CA C:CYS99 3.6 49.9 1.0
CA D:CYS99 3.6 42.9 1.0
N C:GLY101 4.1 40.4 1.0
N D:LEU100 4.1 36.8 1.0
N D:GLY101 4.1 41.2 1.0
N C:LEU100 4.1 46.8 1.0
C C:CYS99 4.3 47.0 1.0
C D:CYS99 4.3 46.6 1.0
CA C:GLY101 4.5 50.3 1.0
CA D:GLY101 4.5 45.8 1.0
CA C:CYS94 4.8 48.1 1.0
CA D:CYS94 4.8 38.2 1.0
N C:CYS99 4.9 42.3 1.0
N D:CYS99 4.9 45.5 1.0
C C:LEU100 5.0 43.4 1.0

Reference:

D.Vasu, H.T.Do, H.Li, C.D.Hardy, A.Awasthi, T.L.Poulos, R.B.Silverman. Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors. J.Med.Chem. V. 66 9934 2023.
ISSN: ISSN 0022-2623
PubMed: 37433128
DOI: 10.1021/ACS.JMEDCHEM.3C00782
Page generated: Thu Dec 28 13:00:56 2023

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