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

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine, PDB code: 8fgq 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) 75.78 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.569, 151.48, 108.348, 90, 91.08, 90
R / Rfree (%) 19.3 / 24.6

Other elements in 8fgq:

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

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

Zinc binding site 1 out of 2 in 8fgq

Go back to Zinc Binding Sites List in 8fgq
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn507

b:35.9
occ:1.00
 SG B:CYS94 2.3 34.2 1.0
SG A:CYS99 2.4 34.3 1.0
SG B:CYS99 2.4 34.5 1.0
SG A:CYS94 2.5 42.1 1.0
CB B:CYS99 3.1 35.6 1.0
CB A:CYS99 3.3 26.1 1.0
CB A:CYS94 3.4 34.7 1.0
CB B:CYS94 3.4 36.3 1.0
CA B:CYS99 3.7 32.4 1.0
CA A:CYS99 3.9 27.3 1.0
N A:GLY101 4.0 38.3 1.0
N B:GLY101 4.0 24.8 1.0
N B:LEU100 4.3 30.9 1.0
N A:LEU100 4.3 39.1 1.0
C B:CYS99 4.4 37.6 1.0
CA A:GLY101 4.4 36.2 1.0
CA B:GLY101 4.4 23.8 1.0
C A:CYS99 4.5 40.3 1.0
O B:HOH754 4.7 45.0 1.0
CA A:CYS94 4.8 37.7 1.0
CA B:CYS94 4.8 35.1 1.0
N B:CYS99 4.9 41.8 1.0

Zinc binding site 2 out of 2 in 8fgq

Go back to Zinc Binding Sites List in 8fgq
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-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-(5-(2-(Dimethylamino)Ethyl)-2,3-Difluorophenethyl)-6- Methylpyrimidin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn507

b:30.5
occ:1.00
 SG C:CYS94 2.3 31.8 1.0
SG C:CYS99 2.3 26.8 1.0
SG D:CYS99 2.4 30.9 1.0
SG D:CYS94 2.4 30.1 1.0
CB D:CYS99 3.2 24.8 1.0
CB C:CYS99 3.3 21.6 1.0
CB C:CYS94 3.3 24.3 1.0
CB D:CYS94 3.4 27.6 1.0
CA D:CYS99 3.7 28.0 1.0
CA C:CYS99 3.7 32.1 1.0
N D:GLY101 4.0 28.5 1.0
N C:GLY101 4.1 26.7 1.0
N D:LEU100 4.2 30.9 1.0
N C:LEU100 4.2 35.5 1.0
C C:CYS99 4.3 29.4 1.0
C D:CYS99 4.3 33.6 1.0
CA D:GLY101 4.4 21.4 1.0
CA C:GLY101 4.5 32.0 1.0
O D:HOH777 4.5 44.4 1.0
CA C:CYS94 4.7 29.8 1.0
CA D:CYS94 4.8 24.3 1.0
C D:LEU100 4.9 29.9 1.0
N D:CYS99 5.0 30.7 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 13:00:30 2023

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