Zinc in PDB 4uch: Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile, PDB code: 4uch 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)	50.025 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.000, 122.380, 164.440, 90.00, 90.00, 90.00
R / Rfree (%)	19.42 / 25.1

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Zinc atom in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile (pdb code 4uch). 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 Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile, PDB code: 4uch:

Zinc binding site 1 out of 1 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile


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 Nnos R354A G357D Mutant Heme Domain in Complex with 3-(((2-((2-(1H-Imidazol-1-Yl)Pyrimidin-4-Yl) Ethyl)Amino)Methyl)Benzonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn900 b:40.5 occ:1.00 SG B:CYS331 2.3 39.5 1.0 SG A:CYS331 2.3 42.1 1.0 SG B:CYS336 2.3 34.1 1.0 SG A:CYS336 2.4 36.3 1.0 CB A:CYS336 3.2 31.2 1.0 CB B:CYS336 3.2 32.3 1.0 CB A:CYS331 3.5 42.6 1.0 CB B:CYS331 3.5 38.6 1.0 CA A:CYS336 3.6 42.4 1.0 CA B:CYS336 3.6 37.3 1.0 N A:MET337 3.9 42.7 1.0 N B:MET337 4.0 40.4 1.0 C A:CYS336 4.1 40.6 1.0 N B:GLY338 4.1 37.3 1.0 N A:GLY338 4.1 32.5 1.0 C B:CYS336 4.2 41.7 1.0 CA B:GLY338 4.5 27.7 1.0 CA A:GLY338 4.6 33.5 1.0 CA A:CYS331 4.8 46.0 1.0 CA B:CYS331 4.8 45.8 1.0 N A:CYS336 4.9 42.1 1.0 C B:MET337 4.9 36.4 1.0 C A:MET337 4.9 35.6 1.0 O A:ILE335 4.9 44.4 1.0 N B:CYS336 4.9 37.8 1.0

P.Mukherjee, H.Li, I.F.Sevrioukova, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Novel 2,4-Disubstituted Pyrimidines As Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25489882
DOI: 10.1021/JM501719E