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Iron in PDB 5vux: Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((4-(Dimethylamino)Benzyl)Amino)Methyl)Quinolin-2- Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((4-(Dimethylamino)Benzyl)Amino)Methyl)Quinolin-2- Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((4-(Dimethylamino)Benzyl)Amino)Methyl)Quinolin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((4-(Dimethylamino)Benzyl)Amino)Methyl)Quinolin-2- Amine, PDB code: 5vux was solved by L.Huiying, L.P.Thomas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.16 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.240, 122.250, 165.010, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 23

Other elements in 5vux:

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((4-(Dimethylamino)Benzyl)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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((4-(Dimethylamino)Benzyl)Amino)Methyl)Quinolin-2- Amine (pdb code 5vux). 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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((4-(Dimethylamino)Benzyl)Amino)Methyl)Quinolin-2- Amine, PDB code: 5vux:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5vux

Go back to Iron Binding Sites List in 5vux
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((4-(Dimethylamino)Benzyl)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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((4-(Dimethylamino)Benzyl)Amino)Methyl)Quinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:32.9
occ:1.00
 FE A:HEM801 0.0 32.9 1.0
NB A:HEM801 2.1 26.4 1.0
NC A:HEM801 2.1 27.8 1.0
NA A:HEM801 2.1 27.0 1.0
ND A:HEM801 2.1 24.1 1.0
SG A:CYS420 2.3 32.3 1.0
C1A A:HEM801 3.1 25.2 1.0
C1B A:HEM801 3.1 31.9 1.0
C4D A:HEM801 3.1 33.1 1.0
C04 A:9P1803 3.1 61.1 1.0
C1C A:HEM801 3.1 29.0 1.0
C4B A:HEM801 3.1 30.8 1.0
C4C A:HEM801 3.1 29.3 1.0
C4A A:HEM801 3.1 32.2 1.0
C1D A:HEM801 3.1 32.9 1.0
CB A:CYS420 3.3 33.6 1.0
CHA A:HEM801 3.4 25.4 1.0
CHC A:HEM801 3.4 24.4 1.0
CHD A:HEM801 3.4 33.8 1.0
CHB A:HEM801 3.5 32.8 1.0
C03 A:9P1803 3.6 59.0 1.0
C05 A:9P1803 4.0 57.5 1.0
CA A:CYS420 4.1 31.8 1.0
C06 A:9P1803 4.2 53.9 1.0
C2B A:HEM801 4.3 26.6 1.0
C2A A:HEM801 4.3 33.3 1.0
C3B A:HEM801 4.3 33.6 1.0
C2C A:HEM801 4.3 29.5 1.0
C3D A:HEM801 4.3 31.3 1.0
C3A A:HEM801 4.3 33.8 1.0
C3C A:HEM801 4.3 28.0 1.0
C2D A:HEM801 4.3 25.9 1.0
NE1 A:TRP414 4.4 35.3 1.0
C02 A:9P1803 4.8 63.5 1.0
N A:GLY422 4.8 36.3 1.0
C A:CYS420 4.8 34.0 1.0
N A:VAL421 5.0 35.4 1.0

Iron binding site 2 out of 2 in 5vux

Go back to Iron Binding Sites List in 5vux
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((4-(Dimethylamino)Benzyl)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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((4-(Dimethylamino)Benzyl)Amino)Methyl)Quinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:34.8
occ:1.00
 FE B:HEM801 0.0 34.8 1.0
NC B:HEM801 2.1 41.2 1.0
ND B:HEM801 2.1 32.3 1.0
NB B:HEM801 2.1 25.9 1.0
NA B:HEM801 2.1 39.1 1.0
SG B:CYS420 2.4 35.6 1.0
C1C B:HEM801 3.1 38.4 1.0
C4D B:HEM801 3.1 38.4 1.0
C4B B:HEM801 3.1 34.4 1.0
C4C B:HEM801 3.1 36.0 1.0
C1A B:HEM801 3.1 39.9 1.0
C1D B:HEM801 3.1 38.1 1.0
C1B B:HEM801 3.2 37.0 1.0
C4A B:HEM801 3.2 36.9 1.0
C04 B:9P1803 3.3 61.4 1.0
CB B:CYS420 3.3 46.4 1.0
CHC B:HEM801 3.4 33.4 1.0
CHA B:HEM801 3.4 35.4 1.0
CHD B:HEM801 3.5 34.4 1.0
CHB B:HEM801 3.5 38.7 1.0
C03 B:9P1803 3.7 58.2 1.0
C05 B:9P1803 4.0 72.0 1.0
CA B:CYS420 4.1 34.1 1.0
NE1 B:TRP414 4.3 35.3 1.0
C2C B:HEM801 4.3 40.2 1.0
C3C B:HEM801 4.3 38.7 1.0
C3B B:HEM801 4.3 36.4 1.0
C2A B:HEM801 4.3 41.5 1.0
C3D B:HEM801 4.3 39.3 1.0
C2D B:HEM801 4.3 36.0 1.0
C06 B:9P1803 4.4 80.8 1.0
C2B B:HEM801 4.4 34.7 1.0
C3A B:HEM801 4.4 37.4 1.0
C02 B:9P1803 4.6 58.5 1.0
N B:GLY422 4.8 38.4 1.0
C B:CYS420 4.8 31.6 1.0
N B:VAL421 4.9 35.2 1.0
C10 B:9P1803 4.9 74.6 1.0
CD1 B:TRP414 5.0 34.9 1.0

Reference:

A.V.Pensa, M.A.Cinelli, H.Li, G.Chreifi, P.Mukherjee, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines As Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem. V. 60 7146 2017.
ISSN: ISSN 1520-4804
PubMed: 28776992
DOI: 10.1021/ACS.JMEDCHEM.7B00835
Page generated: Tue Aug 6 10:59:18 2024

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