Iron in PDB 4uh6: Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile, PDB code: 4uh6 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)	39.789 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.270, 122.710, 164.960, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 21.3

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Iron atom in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile (pdb code 4uh6). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile, PDB code: 4uh6:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe750 b:26.5 occ:1.00 FE A:HEM750 0.0 26.5 1.0 NA A:HEM750 2.1 30.6 1.0 NB A:HEM750 2.1 27.9 1.0 NC A:HEM750 2.1 24.4 1.0 ND A:HEM750 2.1 22.7 1.0 SG A:CYS420 2.4 25.6 1.0 C1B A:HEM750 3.1 35.7 1.0 C4A A:HEM750 3.1 30.7 1.0 C4C A:HEM750 3.1 25.3 1.0 C1D A:HEM750 3.1 31.6 1.0 C1A A:HEM750 3.1 24.9 1.0 C4B A:HEM750 3.1 25.9 1.0 C4D A:HEM750 3.1 30.5 1.0 C1C A:HEM750 3.2 25.0 1.0 CB A:CYS420 3.4 20.1 1.0 CHD A:HEM750 3.4 28.1 1.0 CHB A:HEM750 3.4 29.1 1.0 CHA A:HEM750 3.5 21.9 1.0 CHC A:HEM750 3.5 23.5 1.0 CA A:CYS420 4.1 22.9 1.0 C04 A:Q1T800 4.2 25.8 1.0 C03 A:Q1T800 4.2 23.6 1.0 C2B A:HEM750 4.3 29.4 1.0 C3A A:HEM750 4.3 25.6 1.0 C3B A:HEM750 4.3 24.9 1.0 C2A A:HEM750 4.3 30.8 1.0 C3C A:HEM750 4.3 20.2 1.0 C2D A:HEM750 4.4 25.6 1.0 C3D A:HEM750 4.4 31.0 1.0 C2C A:HEM750 4.4 20.1 1.0 NE1 A:TRP414 4.4 19.4 1.0 C07 A:Q1T800 4.4 23.3 1.0 C05 A:Q1T800 4.5 28.7 1.0 C02 A:Q1T800 4.6 30.0 1.0 N A:GLY422 4.7 24.7 1.0 C A:CYS420 4.8 22.0 1.0 C06 A:Q1T800 4.9 34.0 1.0 N01 A:Q1T800 4.9 27.1 1.0 N A:VAL421 5.0 29.2 1.0

Iron binding site 2 out of 2 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-( Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe750 b:28.2 occ:1.00 FE B:HEM750 0.0 28.2 1.0 NC B:HEM750 2.0 20.8 1.0 NA B:HEM750 2.1 28.0 1.0 ND B:HEM750 2.1 28.4 1.0 NB B:HEM750 2.1 26.3 1.0 SG B:CYS420 2.4 27.8 1.0 C4C B:HEM750 3.0 23.4 1.0 C1C B:HEM750 3.1 29.7 1.0 C1A B:HEM750 3.1 32.3 1.0 C1D B:HEM750 3.1 32.2 1.0 C4D B:HEM750 3.1 34.5 1.0 C4B B:HEM750 3.1 25.9 1.0 C4A B:HEM750 3.1 25.9 1.0 C1B B:HEM750 3.1 30.4 1.0 CB B:CYS420 3.3 21.4 1.0 CHD B:HEM750 3.4 34.6 1.0 CHA B:HEM750 3.5 30.7 1.0 CHC B:HEM750 3.5 30.7 1.0 CHB B:HEM750 3.5 25.9 1.0 C04 B:Q1T800 4.1 25.9 1.0 CA B:CYS420 4.2 22.1 1.0 C03 B:Q1T800 4.2 27.9 1.0 C3C B:HEM750 4.3 22.3 1.0 C2C B:HEM750 4.3 29.7 1.0 C2A B:HEM750 4.3 28.5 1.0 C2B B:HEM750 4.4 29.0 1.0 C3A B:HEM750 4.4 33.9 1.0 C3D B:HEM750 4.4 26.8 1.0 C3B B:HEM750 4.4 29.9 1.0 C2D B:HEM750 4.4 25.0 1.0 NE1 B:TRP414 4.4 27.2 1.0 C05 B:Q1T800 4.4 27.0 1.0 C07 B:Q1T800 4.4 27.7 1.0 C02 B:Q1T800 4.6 33.2 1.0 C06 B:Q1T800 4.8 33.7 1.0 N B:GLY422 4.8 30.2 1.0 N01 B:Q1T800 4.9 28.4 1.0 C B:CYS420 4.9 22.1 1.0 N B:VAL421 5.0 31.9 1.0

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem. V. 58 5548 2015.
ISSN: ISSN 0022-2623
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573