Iron in PDB 5adg: Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine, PDB code: 5adg 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)	49.135 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.300, 122.355, 164.945, 90.00, 90.00, 90.00
R / Rfree (%)	16.45 / 20.41

The structure of Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine also contains other interesting chemical elements:

Chlorine	(Cl)	3 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 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine (pdb code 5adg). 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 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine, PDB code: 5adg:
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 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine


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 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe750 b:21.5 occ:1.00 FE A:HEM750 0.0 21.5 1.0 NC A:HEM750 2.1 20.4 1.0 NA A:HEM750 2.1 22.3 1.0 NB A:HEM750 2.1 21.2 1.0 ND A:HEM750 2.1 19.0 1.0 SG A:CYS420 2.4 21.0 1.0 C4C A:HEM750 3.1 20.0 1.0 C4A A:HEM750 3.1 21.3 1.0 C1B A:HEM750 3.1 23.8 1.0 C1C A:HEM750 3.1 21.5 1.0 C1D A:HEM750 3.1 23.2 1.0 C4B A:HEM750 3.1 20.9 1.0 C1A A:HEM750 3.1 17.4 1.0 C4D A:HEM750 3.2 23.0 1.0 CB A:CYS420 3.4 13.7 1.0 C04 A:XEB800 3.4 23.9 1.0 CHD A:HEM750 3.4 22.1 1.0 CHB A:HEM750 3.4 20.9 1.0 CHC A:HEM750 3.5 18.2 1.0 CHA A:HEM750 3.5 16.5 1.0 C05 A:XEB800 3.7 27.9 1.0 C03 A:XEB800 3.9 25.9 1.0 C06 A:XEB800 4.0 27.2 1.0 CA A:CYS420 4.2 18.4 1.0 C3C A:HEM750 4.3 20.2 1.0 C3A A:HEM750 4.3 24.2 1.0 C2B A:HEM750 4.3 22.2 1.0 C2C A:HEM750 4.3 21.1 1.0 C3B A:HEM750 4.3 20.1 1.0 C2A A:HEM750 4.3 23.4 1.0 C2D A:HEM750 4.4 22.5 1.0 C3D A:HEM750 4.4 24.6 1.0 NE1 A:TRP414 4.4 19.7 1.0 C10 A:XEB800 4.4 25.0 1.0 C02 A:XEB800 4.6 24.2 1.0 N A:GLY422 4.7 20.7 1.0 N01 A:XEB800 4.8 26.7 1.0 C A:CYS420 4.9 18.8 1.0 C07 A:XEB800 4.9 37.6 1.0

Iron binding site 2 out of 2 in the Structure of Human Nnos R354A G357D Mutant Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine


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 7-((4-Chloro-3-((Methylamino)Methyl)Phenoxy) Methyl)Quinolin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe750 b:22.4 occ:1.00 FE B:HEM750 0.0 22.4 1.0 NC B:HEM750 2.0 17.2 1.0 ND B:HEM750 2.1 23.4 1.0 NA B:HEM750 2.1 24.9 1.0 NB B:HEM750 2.1 21.6 1.0 SG B:CYS420 2.3 21.4 1.0 C4C B:HEM750 3.0 16.7 1.0 C1D B:HEM750 3.1 26.0 1.0 C4D B:HEM750 3.1 24.8 1.0 C1C B:HEM750 3.1 22.9 1.0 C1A B:HEM750 3.1 24.4 1.0 C4A B:HEM750 3.1 23.1 1.0 C4B B:HEM750 3.2 22.3 1.0 C1B B:HEM750 3.2 17.1 1.0 CB B:CYS420 3.4 15.5 1.0 CHD B:HEM750 3.4 24.9 1.0 CHA B:HEM750 3.4 20.4 1.0 C04 B:XEB800 3.5 23.8 1.0 CHC B:HEM750 3.5 21.3 1.0 CHB B:HEM750 3.5 20.7 1.0 C05 B:XEB800 3.7 29.7 1.0 C03 B:XEB800 4.0 26.7 1.0 C06 B:XEB800 4.0 34.0 1.0 CA B:CYS420 4.2 18.9 1.0 C3C B:HEM750 4.3 18.4 1.0 C3D B:HEM750 4.3 22.1 1.0 C2D B:HEM750 4.3 21.7 1.0 C2C B:HEM750 4.3 26.1 1.0 C2A B:HEM750 4.3 25.8 1.0 C3A B:HEM750 4.3 26.5 1.0 C10 B:XEB800 4.4 28.6 1.0 NE1 B:TRP414 4.4 20.9 1.0 C2B B:HEM750 4.4 19.3 1.0 C3B B:HEM750 4.4 22.6 1.0 C02 B:XEB800 4.6 24.5 1.0 N01 B:XEB800 4.7 27.3 1.0 C07 B:XEB800 4.8 35.1 1.0 N B:GLY422 4.8 22.4 1.0 C B:CYS420 4.9 16.6 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