Chlorine 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:

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 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 Chlorine atom.
In total 3 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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:Cl800 b:0.2 occ:1.00 CL A:XEB800 0.0 0.2 1.0 C24 A:XEB800 1.8 91.4 1.0 C23 A:XEB800 2.8 84.3 1.0 C25 A:XEB800 2.8 91.6 1.0 C28 A:XEB800 3.1 90.1 1.0 CE1 A:TYR711 3.9 48.5 1.0 C30 A:XEB800 3.9 83.2 1.0 ND2 A:ASN574 4.0 28.2 1.0 C22 A:XEB800 4.0 78.5 1.0 C26 A:XEB800 4.1 86.1 1.0 N29 A:XEB800 4.1 87.7 1.0 CD1 A:TYR711 4.2 45.6 1.0 C21 A:XEB800 4.6 78.3 1.0 CE1 A:HIS342 4.6 55.5 1.0 CZ A:TYR711 4.7 52.3 1.0 O A:HOH2286 4.7 23.5 1.0 CG A:ASN574 4.9 26.0 1.0 OD1 A:ASN574 4.9 24.2 1.0

Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl 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:Cl800 b:0.8 occ:1.00 CL B:XEB800 0.0 0.8 1.0 C24 B:XEB800 1.8 84.3 1.0 C23 B:XEB800 2.8 80.0 1.0 C25 B:XEB800 2.8 80.3 1.0 C28 B:XEB800 3.0 76.2 1.0 C30 B:XEB800 3.8 66.6 1.0 CE1 B:TYR711 3.9 62.0 1.0 N29 B:XEB800 4.0 71.2 1.0 C22 B:XEB800 4.1 72.3 1.0 CE1 B:HIS342 4.1 49.9 1.0 C26 B:XEB800 4.1 74.5 1.0 CD1 B:TYR711 4.1 55.3 1.0 NE2 B:HIS342 4.3 48.6 1.0 O B:HOH2271 4.4 56.3 1.0 O B:HOH2270 4.4 58.8 1.0 C21 B:XEB800 4.6 67.6 1.0 ND2 B:ASN574 4.6 36.3 1.0 CZ B:TYR711 4.9 64.5 1.0 O1D B:HEM750 5.0 47.9 1.0

Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl801 b:0.7 occ:1.00 CL B:XEB801 0.0 0.7 1.0 C24 B:XEB801 1.8 80.5 1.0 C25 B:XEB801 2.8 79.4 1.0 C23 B:XEB801 2.8 77.5 1.0 C28 B:XEB801 3.1 79.0 1.0 CA B:ASP357 3.8 76.3 1.0 OD1 B:ASP357 3.8 93.2 1.0 N29 B:XEB801 4.0 77.0 1.0 C26 B:XEB801 4.1 77.8 1.0 C30 B:XEB801 4.1 75.8 1.0 C22 B:XEB801 4.1 75.3 1.0 O B:LYS356 4.1 52.2 1.0 CB B:ASP357 4.4 84.3 1.0 O B:ASP357 4.4 74.2 1.0 N B:ASP357 4.4 73.4 1.0 CG B:ASP357 4.5 92.8 1.0 C B:LYS356 4.5 66.1 1.0 C21 B:XEB801 4.6 75.2 1.0 C B:ASP357 4.6 70.2 1.0 CB B:PHE360 4.9 49.1 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