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

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

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2- (Dimethylamino)Ethyl)-2,3-Difluorophenethyl)Pyridin-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-(Difluoromethyl)-6-(5-(2- (Dimethylamino)Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine, PDB code: 8fgm 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) 35.97 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 118.09, 52.079, 164.549, 90, 90, 90
R / Rfree (%) 20.7 / 26.9

Other elements in 8fgm:

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

Iron (Fe) 4 atoms
Fluorine (F) 16 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-(Difluoromethyl)-6-(5-(2- (Dimethylamino)Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine (pdb code 8fgm). 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 4-(Difluoromethyl)-6-(5-(2- (Dimethylamino)Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine, PDB code: 8fgm:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 8fgm

Go back to Zinc Binding Sites List in 8fgm
Zinc binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-(Difluoromethyl)-6-(5-(2- (Dimethylamino)Ethyl)-2,3-Difluorophenethyl)Pyridin-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-(Difluoromethyl)-6-(5-(2- (Dimethylamino)Ethyl)-2,3-Difluorophenethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:33.3
occ:1.00
 SG B:CYS331 2.2 30.4 1.0
SG A:CYS331 2.3 35.2 1.0
SG B:CYS336 2.3 30.1 1.0
SG A:CYS336 2.3 35.5 1.0
CB A:CYS336 3.1 33.4 1.0
CB B:CYS336 3.2 23.1 1.0
CB B:CYS331 3.4 23.9 1.0
CB A:CYS331 3.5 36.1 1.0
CA A:CYS336 3.5 30.4 1.0
CA B:CYS336 3.6 37.0 1.0
N A:MET337 3.9 35.6 1.0
N B:MET337 4.0 27.9 1.0
C A:CYS336 4.2 32.4 1.0
N A:GLY338 4.2 29.7 1.0
C B:CYS336 4.2 29.7 1.0
N B:GLY338 4.2 26.7 1.0
CA A:GLY338 4.6 27.0 1.0
CA B:GLY338 4.7 29.3 1.0
CA B:CYS331 4.7 33.4 1.0
N A:CYS336 4.8 33.4 1.0
CA A:CYS331 4.9 33.0 1.0
N B:CYS336 4.9 31.1 1.0
C A:MET337 5.0 36.0 1.0
C B:MET337 5.0 31.6 1.0

Zinc binding site 2 out of 2 in 8fgm

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

b:33.1
occ:1.00
 SG D:CYS331 2.3 31.1 1.0
SG C:CYS331 2.4 28.6 1.0
SG D:CYS336 2.4 32.7 1.0
SG C:CYS336 2.5 31.6 1.0
CB C:CYS336 3.2 23.3 1.0
CB D:CYS336 3.3 32.9 1.0
CB C:CYS331 3.4 23.7 1.0
CB D:CYS331 3.5 25.6 1.0
CA D:CYS336 3.6 36.6 1.0
CA C:CYS336 3.6 39.9 1.0
N C:MET337 4.0 32.8 1.0
N D:MET337 4.0 39.7 1.0
N C:GLY338 4.1 21.4 1.0
N D:GLY338 4.2 33.0 1.0
C C:CYS336 4.2 33.4 1.0
C D:CYS336 4.3 39.9 1.0
CA D:GLY338 4.5 32.4 1.0
CA C:GLY338 4.6 34.4 1.0
CA C:CYS331 4.8 39.9 1.0
CA D:CYS331 4.9 34.4 1.0
N D:CYS336 4.9 34.2 1.0
O C:HOH940 4.9 46.1 1.0
N C:CYS336 4.9 33.2 1.0
C D:MET337 4.9 36.3 1.0
C C:MET337 5.0 28.9 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 20:20:31 2024

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