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Iron in PDB 5ada: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl) Amino)Methyl)Quinolin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl) Amino)Methyl)Quinolin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl) Amino)Methyl)Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl) Amino)Methyl)Quinolin-2-Amine, PDB code: 5ada 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) 55.675 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.930, 111.350, 164.270, 90.00, 90.00, 90.00
R / Rfree (%) 19.31 / 23.59

Other elements in 5ada:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl) Amino)Methyl)Quinolin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl) Amino)Methyl)Quinolin-2-Amine (pdb code 5ada). 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl) Amino)Methyl)Quinolin-2-Amine, PDB code: 5ada:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5ada

Go back to Iron Binding Sites List in 5ada
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl) Amino)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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl) Amino)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:33.8
occ:1.00
 FE A:HEM750 0.0 33.8 1.0
NC A:HEM750 2.1 28.6 1.0
NB A:HEM750 2.1 29.9 1.0
ND A:HEM750 2.1 29.4 1.0
NA A:HEM750 2.1 40.2 1.0
SG A:CYS415 2.3 35.1 1.0
C1C A:HEM750 3.1 28.1 1.0
C4C A:HEM750 3.1 30.6 1.0
C1D A:HEM750 3.1 36.9 1.0
C4A A:HEM750 3.1 38.8 1.0
C1B A:HEM750 3.1 39.0 1.0
C4B A:HEM750 3.1 38.1 1.0
C4D A:HEM750 3.1 40.6 1.0
C1A A:HEM750 3.2 34.8 1.0
CB A:CYS415 3.3 39.3 1.0
C04 A:2SN800 3.4 40.4 1.0
CHD A:HEM750 3.4 34.8 1.0
CHC A:HEM750 3.5 31.0 1.0
CHB A:HEM750 3.5 30.6 1.0
CHA A:HEM750 3.5 33.1 1.0
C05 A:2SN800 3.6 43.3 1.0
C06 A:2SN800 3.9 42.8 1.0
C03 A:2SN800 4.0 46.2 1.0
CA A:CYS415 4.1 36.0 1.0
C10 A:2SN800 4.3 49.5 1.0
C2C A:HEM750 4.3 37.9 1.0
C3C A:HEM750 4.3 35.3 1.0
C2B A:HEM750 4.3 34.7 1.0
C3B A:HEM750 4.3 44.5 1.0
NE1 A:TRP409 4.4 34.1 1.0
C2D A:HEM750 4.4 36.2 1.0
C3D A:HEM750 4.4 39.3 1.0
C3A A:HEM750 4.4 37.2 1.0
C2A A:HEM750 4.4 45.6 1.0
C02 A:2SN800 4.6 44.0 1.0
N01 A:2SN800 4.7 44.3 1.0
C07 A:2SN800 4.7 46.4 1.0
C A:CYS415 4.8 35.2 1.0
N A:GLY417 4.8 35.1 1.0
N A:VAL416 4.9 32.9 1.0

Iron binding site 2 out of 2 in 5ada

Go back to Iron Binding Sites List in 5ada
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl) Amino)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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-((Dimethylamino)Methyl)Phenyl) Amino)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:33.6
occ:1.00
 FE B:HEM750 0.0 33.6 1.0
NB B:HEM750 2.1 33.7 1.0
NA B:HEM750 2.1 38.9 1.0
ND B:HEM750 2.1 24.9 1.0
NC B:HEM750 2.1 34.8 1.0
SG B:CYS415 2.4 30.9 1.0
C4A B:HEM750 3.1 32.8 1.0
C4B B:HEM750 3.1 42.0 1.0
C1B B:HEM750 3.1 41.5 1.0
C1C B:HEM750 3.1 36.1 1.0
C4D B:HEM750 3.1 31.6 1.0
C1D B:HEM750 3.1 37.6 1.0
C1A B:HEM750 3.1 35.3 1.0
C4C B:HEM750 3.1 39.6 1.0
C04 B:2SN800 3.3 45.8 1.0
CB B:CYS415 3.4 27.9 1.0
CHC B:HEM750 3.4 34.0 1.0
CHB B:HEM750 3.4 29.7 1.0
CHD B:HEM750 3.5 38.3 1.0
CHA B:HEM750 3.5 28.8 1.0
C05 B:2SN800 3.6 46.4 1.0
C03 B:2SN800 3.8 43.1 1.0
C06 B:2SN800 3.9 51.1 1.0
CA B:CYS415 4.1 30.5 1.0
C2B B:HEM750 4.3 43.6 1.0
C3B B:HEM750 4.3 45.0 1.0
C3A B:HEM750 4.3 41.3 1.0
C3D B:HEM750 4.3 34.9 1.0
C10 B:2SN800 4.3 47.8 1.0
C2A B:HEM750 4.3 44.4 1.0
C2D B:HEM750 4.3 34.4 1.0
C2C B:HEM750 4.3 36.4 1.0
C3C B:HEM750 4.4 30.4 1.0
NE1 B:TRP409 4.4 33.2 1.0
C02 B:2SN800 4.5 43.8 1.0
N01 B:2SN800 4.7 45.3 1.0
N B:GLY417 4.8 39.4 1.0
C07 B:2SN800 4.8 52.7 1.0
C B:CYS415 4.8 30.4 1.0
N B:VAL416 5.0 31.9 1.0

Reference:

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
Page generated: Mon Aug 5 18:55:32 2024

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