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

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

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

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgs 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) 38.75 / 1.84
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.52, 153.104, 108.745, 90, 90.7, 90
R / Rfree (%) 18.4 / 21.8

Other elements in 8fgs:

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

Chlorine (Cl) 4 atoms
Fluorine (F) 8 atoms
Gadolinium (Gd) 4 atoms
Iron (Fe) 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 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine (pdb code 8fgs). 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 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine, PDB code: 8fgs:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 8fgs

Go back to Zinc Binding Sites List in 8fgs
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-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 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn511

b:38.0
occ:1.00
 SG A:CYS99 2.3 40.3 1.0
SG A:CYS94 2.4 47.6 1.0
SG B:CYS94 2.4 42.5 1.0
SG B:CYS99 2.4 36.4 1.0
CB A:CYS99 3.1 37.2 1.0
CB B:CYS99 3.1 33.9 1.0
CB A:CYS94 3.4 50.3 1.0
CB B:CYS94 3.4 45.5 1.0
CA A:CYS99 3.6 40.5 1.0
CA B:CYS99 3.7 45.0 1.0
N A:LEU100 4.1 43.2 1.0
N A:GLY101 4.1 41.4 1.0
N B:GLY101 4.2 40.5 1.0
C A:CYS99 4.3 50.4 1.0
N B:LEU100 4.3 37.8 1.0
C B:CYS99 4.4 48.9 1.0
CA A:GLY101 4.5 45.0 1.0
CA B:GLY101 4.5 36.7 1.0
CA A:CYS94 4.7 52.2 1.0
CA B:CYS94 4.8 42.0 1.0
N A:CYS99 4.9 40.0 1.0
N B:CYS99 5.0 39.2 1.0

Zinc binding site 2 out of 2 in 8fgs

Go back to Zinc Binding Sites List in 8fgs
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-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 6-(5-(2-(Diethylamino)Ethyl)-2,3-Difluorophenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn512

b:28.7
occ:1.00
 SG C:CYS99 2.3 35.0 1.0
SG D:CYS94 2.4 36.3 1.0
SG C:CYS94 2.4 37.8 1.0
SG D:CYS99 2.4 35.8 1.0
CB C:CYS99 3.1 35.3 1.0
CB D:CYS99 3.2 43.5 1.0
CB D:CYS94 3.4 34.0 1.0
CB C:CYS94 3.4 42.0 1.0
CA C:CYS99 3.7 40.2 1.0
CA D:CYS99 3.7 43.2 1.0
N C:GLY101 4.1 35.9 1.0
N D:GLY101 4.1 35.4 1.0
N D:LEU100 4.2 33.0 1.0
N C:LEU100 4.2 35.4 1.0
C C:CYS99 4.3 36.6 1.0
C D:CYS99 4.3 42.7 1.0
CA C:GLY101 4.5 36.6 1.0
CA D:GLY101 4.5 36.0 1.0
O D:HOH836 4.7 50.1 1.0
CA D:CYS94 4.8 37.5 1.0
CA C:CYS94 4.8 43.0 1.0
N C:CYS99 4.9 34.9 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: Wed Oct 30 20:24:10 2024

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