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

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine, PDB code: 8fgh 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) 61.20 / 2.17
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.019, 122.354, 164.82, 90, 90, 90
R / Rfree (%) 20.6 / 26.4

Other elements in 8fgh:

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

Fluorine (F) 8 atoms
Iron (Fe) 4 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 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine (pdb code 8fgh). 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine, PDB code: 8fgh:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 8fgh

Go back to Zinc Binding Sites List in 8fgh
Zinc binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn806

b:44.1
occ:1.00
 SG B:CYS336 2.3 38.3 1.0
SG A:CYS331 2.3 43.2 1.0
SG B:CYS331 2.3 47.8 1.0
SG A:CYS336 2.4 39.8 1.0
CB A:CYS336 3.0 40.2 1.0
CB B:CYS336 3.1 34.4 1.0
CB A:CYS331 3.4 43.3 1.0
CB B:CYS331 3.5 54.5 1.0
CA A:CYS336 3.6 47.3 1.0
CA B:CYS336 3.6 43.3 1.0
N A:MET337 3.9 42.1 1.0
N A:GLY338 4.0 34.8 1.0
N B:MET337 4.0 54.0 1.0
C A:CYS336 4.1 49.0 1.0
N B:GLY338 4.1 41.2 1.0
C B:CYS336 4.2 53.1 1.0
CA A:GLY338 4.5 33.0 1.0
CA B:GLY338 4.5 36.9 1.0
CA A:CYS331 4.8 57.3 1.0
CA B:CYS331 4.9 50.9 1.0
N A:CYS336 4.9 42.6 1.0
N B:CYS336 4.9 35.0 1.0
C A:MET337 4.9 47.4 1.0

Zinc binding site 2 out of 2 in 8fgh

Go back to Zinc Binding Sites List in 8fgh
Zinc binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Dimethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methoxypyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn801

b:46.2
occ:1.00
 SG C:CYS336 2.2 46.1 1.0
SG C:CYS331 2.3 49.0 1.0
SG D:CYS331 2.4 46.8 1.0
SG D:CYS336 2.4 41.4 1.0
CB D:CYS336 3.1 41.4 1.0
CB C:CYS336 3.3 36.0 1.0
CB D:CYS331 3.4 46.6 1.0
CB C:CYS331 3.5 54.1 1.0
CA C:CYS336 3.6 43.9 1.0
CA D:CYS336 3.7 50.4 1.0
N D:MET337 4.0 52.9 1.0
N C:MET337 4.1 56.2 1.0
N D:GLY338 4.1 40.8 1.0
N C:GLY338 4.2 38.8 1.0
C D:CYS336 4.2 48.1 1.0
C C:CYS336 4.2 54.3 1.0
CA D:GLY338 4.5 42.4 1.0
CA C:GLY338 4.5 35.5 1.0
CA D:CYS331 4.8 55.0 1.0
CA C:CYS331 4.8 53.4 1.0
N C:CYS336 4.9 47.3 1.0
C D:MET337 4.9 45.9 1.0
N D:CYS336 5.0 51.0 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 20:18:51 2024

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