Zinc in PDB 8fgi: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine, PDB code: 8fgi 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) 50.07 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.205, 122.555, 164.56, 90, 90, 90
R / Rfree (%) 16.3 / 20.5

Other elements in 8fgi:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Iron (Fe) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine (pdb code 8fgi). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-6-Methylpyrimidin-2-Amine, PDB code: 8fgi:

Zinc binding site 1 out of 1 in 8fgi

Go back to Zinc Binding Sites List in 8fgi
Zinc binding site 1 out of 1 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:Zn806

b:34.5
occ:1.00
 SG A:CYS331 2.3 36.0 1.0
SG B:CYS336 2.3 31.3 1.0
SG B:CYS331 2.3 33.2 1.0
SG A:CYS336 2.4 34.6 1.0
CB A:CYS336 3.2 26.1 1.0
CB B:CYS336 3.2 26.2 1.0
CB B:CYS331 3.4 32.7 1.0
CB A:CYS331 3.5 31.4 1.0
CA A:CYS336 3.6 29.9 1.0
CA B:CYS336 3.6 34.1 1.0
N A:MET337 3.9 34.5 1.0
N B:MET337 4.0 33.6 1.0
N B:GLY338 4.1 34.1 1.0
N A:GLY338 4.2 35.1 1.0
C A:CYS336 4.2 33.5 1.0
C B:CYS336 4.2 36.1 1.0
CA B:GLY338 4.5 29.9 1.0
CA A:GLY338 4.7 33.3 1.0
O B:HOH1043 4.7 54.0 1.0
CA A:CYS331 4.8 35.8 1.0
CA B:CYS331 4.8 40.0 1.0
N A:CYS336 4.9 32.9 1.0
N B:CYS336 4.9 28.0 1.0
C B:MET337 4.9 33.5 1.0
O A:HOH1072 5.0 39.7 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: Wed Oct 30 20:19:04 2024

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