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

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 8fgk 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) 49.14 / 2.25
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.527, 117.768, 162.867, 90, 90.07, 90
R / Rfree (%) 19.9 / 26.5

Other elements in 8fgk:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine (pdb code 8fgk). 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-(Diethylamino)Ethyl)-2,3- Difluorophenethyl)-4-Methylpyridin-2-Amine, PDB code: 8fgk:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 8fgk

Go back to Zinc Binding Sites List in 8fgk
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-(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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:Zn805

b:43.2
occ:1.00
 SG B:CYS336 2.2 41.1 1.0
SG B:CYS331 2.2 41.9 1.0
SG A:CYS336 2.4 40.9 1.0
SG A:CYS331 2.4 34.7 1.0
CB A:CYS336 3.1 34.3 1.0
CB B:CYS336 3.3 35.7 1.0
CB A:CYS331 3.4 35.0 1.0
CB B:CYS331 3.5 39.2 1.0
CA A:CYS336 3.5 38.4 1.0
CA B:CYS336 3.6 35.9 1.0
N A:MET337 3.8 38.2 1.0
N B:MET337 4.0 46.5 1.0
N B:GLY338 4.1 38.8 1.0
C A:CYS336 4.1 40.1 1.0
N A:GLY338 4.1 33.5 1.0
C B:CYS336 4.3 48.6 1.0
CA B:GLY338 4.5 39.2 1.0
CA A:GLY338 4.7 34.9 1.0
CA A:CYS331 4.8 41.7 1.0
CA B:CYS331 4.8 45.7 1.0
N A:CYS336 4.8 42.2 1.0
N B:CYS336 4.9 38.7 1.0
C B:MET337 4.9 46.4 1.0
C A:MET337 4.9 38.0 1.0
O B:ILE335 4.9 53.5 1.0
CA A:MET337 5.0 41.9 1.0

Zinc binding site 2 out of 2 in 8fgk

Go back to Zinc Binding Sites List in 8fgk
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-(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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:Zn805

b:42.8
occ:1.00
 SG C:CYS331 2.2 41.9 1.0
SG D:CYS331 2.3 36.7 1.0
SG C:CYS336 2.3 40.4 1.0
SG D:CYS336 2.5 39.0 1.0
CB C:CYS336 3.2 39.1 1.0
CB D:CYS336 3.2 37.9 1.0
CB C:CYS331 3.4 40.1 1.0
CB D:CYS331 3.4 34.2 1.0
CA C:CYS336 3.6 40.5 1.0
CA D:CYS336 3.6 38.6 1.0
N C:MET337 3.9 46.9 1.0
N D:MET337 3.9 33.2 1.0
N D:GLY338 4.0 33.6 1.0
N C:GLY338 4.0 37.5 1.0
C C:CYS336 4.1 42.9 1.0
C D:CYS336 4.2 41.6 1.0
CA D:GLY338 4.4 36.4 1.0
CA C:GLY338 4.5 36.7 1.0
CA C:CYS331 4.7 44.2 1.0
CA D:CYS331 4.8 39.4 1.0
C D:MET337 4.8 35.2 1.0
C C:MET337 4.9 41.5 1.0
N C:CYS336 4.9 43.7 1.0
CA D:MET337 4.9 41.4 1.0
N D:CYS336 4.9 46.8 1.0
CA C:MET337 5.0 47.8 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 20:19:38 2024

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