Chlorine 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:

Iron	(Fe)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl780 b:76.6 occ:1.00 NE1 A:TRP592 3.3 35.0 1.0 O A:HOH2083 3.3 45.5 1.0 O A:HOH2077 3.7 40.5 1.0 CG1 A:VAL654 3.9 21.6 1.0 CZ2 A:TRP592 3.9 35.5 1.0 CE2 A:TRP592 4.0 35.5 1.0 O A:HOH2262 4.0 39.0 1.0 CG2 A:VAL654 4.1 34.4 1.0 CB A:VAL654 4.1 29.3 1.0 CMB A:HEM750 4.3 29.1 1.0 CD1 A:TRP592 4.4 35.2 1.0 O A:HOH2193 4.8 60.7 1.0 CAB A:HEM750 4.9 36.3 1.0 CG A:GLN425 4.9 35.1 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl780 b:67.8 occ:1.00 NE1 B:TRP592 3.1 36.2 1.0 O B:HOH2054 3.5 46.7 1.0 CZ2 B:TRP592 3.7 39.4 1.0 CE2 B:TRP592 3.7 36.9 1.0 CG1 B:VAL654 3.8 27.6 1.0 CB B:VAL654 4.0 34.3 1.0 CG2 B:VAL654 4.1 35.3 1.0 O B:HOH2187 4.2 51.9 1.0 CD1 B:TRP592 4.3 37.9 1.0 CMB B:HEM750 4.3 27.9 1.0 O B:HOH2159 4.5 64.8 1.0 CAB B:HEM750 4.8 30.4 1.0 CG B:GLN425 4.8 37.0 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