Chlorine in PDB 4uh5: Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh5 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)	39.835 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.420, 122.570, 164.010, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 24.69

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine 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 N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine (pdb code 4uh5). 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 N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh5:
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 N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine


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 N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl780 b:76.9 occ:1.00 O A:HOH2150 3.6 49.1 1.0 NE1 A:TRP592 3.7 50.6 1.0 CG1 A:VAL654 4.1 31.9 1.0 CZ2 A:TRP592 4.2 41.6 1.0 CG2 A:VAL654 4.2 46.1 1.0 CB A:VAL654 4.3 41.2 1.0 CE2 A:TRP592 4.3 50.6 1.0 CMB A:HEM750 4.4 50.1 1.0 CD1 A:TRP592 4.9 51.5 1.0 CB A:ALA659 4.9 27.6 1.0 CG2 A:ILE424 4.9 32.9 1.0 CA A:ALA659 4.9 31.0 1.0

Chlorine binding site 2 out of 2 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine


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 N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl) Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl780 b:75.5 occ:1.00 NE1 B:TRP592 3.3 47.2 1.0 CZ2 B:TRP592 3.7 46.5 1.0 CE2 B:TRP592 3.8 46.1 1.0 CG1 B:VAL654 4.0 39.8 1.0 CMB B:HEM750 4.1 48.9 1.0 CG2 B:VAL654 4.2 46.9 1.0 CB B:VAL654 4.2 46.6 1.0 CD1 B:TRP592 4.5 46.2 1.0 CAB B:HEM750 4.8 45.4 1.0 CG B:GLN425 4.8 50.9 1.0 O B:HOH2092 4.9 56.1 1.0 CH2 B:TRP592 4.9 52.4 1.0 OG B:SER662 5.0 33.8 0.5

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