Zinc in PDB 5adi: Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-(((5-((Methylamino)Methyl)Pyridin-3-Yl)Oxy) Methyl)Quinolin-2-Amine

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-(((5-((Methylamino)Methyl)Pyridin-3-Yl)Oxy) Methyl)Quinolin-2-Amine, PDB code: 5adi 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)	68.309 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.210, 122.800, 164.400, 90.00, 90.00, 90.00
R / Rfree (%)	18.46 / 23.68

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-(((5-((Methylamino)Methyl)Pyridin-3-Yl)Oxy) Methyl)Quinolin-2-Amine 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 7-(((5-((Methylamino)Methyl)Pyridin-3-Yl)Oxy) Methyl)Quinolin-2-Amine (pdb code 5adi). 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 7-(((5-((Methylamino)Methyl)Pyridin-3-Yl)Oxy) Methyl)Quinolin-2-Amine, PDB code: 5adi:

Zinc binding site 1 out of 1 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-(((5-((Methylamino)Methyl)Pyridin-3-Yl)Oxy) Methyl)Quinolin-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 Nnos R354A G357D Mutant Heme Domain in Complex with 7-(((5-((Methylamino)Methyl)Pyridin-3-Yl)Oxy) Methyl)Quinolin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn900 b:36.5 occ:1.00 SG B:CYS336 2.3 31.9 1.0 SG A:CYS331 2.3 37.6 1.0 SG A:CYS336 2.3 32.9 1.0 SG B:CYS331 2.4 32.0 1.0 CB A:CYS336 3.1 31.8 1.0 CB B:CYS336 3.3 28.5 1.0 CB A:CYS331 3.4 39.8 1.0 CB B:CYS331 3.5 27.7 1.0 CA A:CYS336 3.5 34.5 1.0 CA B:CYS336 3.6 34.8 1.0 N A:MET337 3.9 35.3 1.0 N B:MET337 4.0 38.2 1.0 C A:CYS336 4.1 30.1 1.0 N B:GLY338 4.2 33.7 1.0 N A:GLY338 4.2 32.2 1.0 C B:CYS336 4.2 40.0 1.0 CA B:GLY338 4.6 30.4 1.0 CA A:GLY338 4.7 32.2 1.0 CA A:CYS331 4.8 45.2 1.0 N A:CYS336 4.8 38.6 1.0 CA B:CYS331 4.8 32.9 1.0 O A:ILE335 4.9 42.0 1.0 N B:CYS336 4.9 40.7 1.0 C B:MET337 5.0 37.4 1.0 O A:HOH2221 5.0 33.6 1.0

M.A.Cinelli, H.Li, A.V.Pensa, S.Kang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Phenyl Ether- and Aniline-Containing 2-Aminoquinolines As Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 58 8694 2015.
ISSN: ISSN 0022-2623
PubMed: 26469213
DOI: 10.1021/ACS.JMEDCHEM.5B01330