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

Enzymatic activity of Structure of Rat 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 Rat 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((4-(Dimethylamino)Benzyl)Amino)Methyl)Quinolin-2-Amine, PDB code: 5vuk 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) 52.76 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.790, 111.410, 164.340, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 24.1

Other elements in 5vuk:

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

Iron binding site 1 out of 2 in 5vuk

Go back to Iron Binding Sites List in 5vuk
Iron binding site 1 out of 2 in the Structure of Rat 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 Rat 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:17.4
occ:1.00
 FE A:HEM801 0.0 17.4 1.0
NC A:HEM801 2.1 10.8 1.0
ND A:HEM801 2.1 18.1 1.0
NA A:HEM801 2.1 23.3 1.0
NB A:HEM801 2.1 24.8 1.0
SG A:CYS415 2.3 18.3 1.0
C4C A:HEM801 3.1 19.2 1.0
C4D A:HEM801 3.1 20.9 1.0
C1D A:HEM801 3.1 20.8 1.0
C1C A:HEM801 3.1 20.8 1.0
C4A A:HEM801 3.1 24.0 1.0
C1B A:HEM801 3.1 21.4 1.0
C1A A:HEM801 3.1 21.5 1.0
C4B A:HEM801 3.2 23.8 1.0
CB A:CYS415 3.3 12.1 1.0
C04 A:9P1803 3.4 18.9 1.0
CHD A:HEM801 3.4 25.3 1.0
CHB A:HEM801 3.5 19.5 1.0
CHA A:HEM801 3.5 23.4 1.0
CHC A:HEM801 3.5 17.8 1.0
C05 A:9P1803 3.8 28.1 1.0
C03 A:9P1803 3.8 21.9 1.0
CA A:CYS415 4.1 19.0 1.0
C06 A:9P1803 4.1 25.8 1.0
C3C A:HEM801 4.3 20.4 1.0
C3D A:HEM801 4.3 27.4 1.0
C2C A:HEM801 4.3 25.7 1.0
C2D A:HEM801 4.3 28.5 1.0
C3A A:HEM801 4.3 23.6 1.0
C2B A:HEM801 4.4 25.9 1.0
C2A A:HEM801 4.4 25.7 1.0
C3B A:HEM801 4.4 27.7 1.0
NE1 A:TRP409 4.4 19.8 1.0
C10 A:9P1803 4.5 32.8 1.0
C02 A:9P1803 4.6 28.7 1.0
C A:CYS415 4.8 18.7 1.0
N A:GLY417 4.8 18.4 1.0
N01 A:9P1803 4.8 28.1 1.0
N A:VAL416 5.0 18.9 1.0

Iron binding site 2 out of 2 in 5vuk

Go back to Iron Binding Sites List in 5vuk
Iron binding site 2 out of 2 in the Structure of Rat 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 Rat 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:18.0
occ:1.00
 FE B:HEM801 0.0 18.0 1.0
NC B:HEM801 2.0 9.8 1.0
NB B:HEM801 2.1 19.2 1.0
NA B:HEM801 2.1 26.8 1.0
ND B:HEM801 2.1 9.8 1.0
SG B:CYS415 2.3 20.7 1.0
C1B B:HEM801 3.1 22.0 1.0
C4C B:HEM801 3.1 20.2 1.0
C4A B:HEM801 3.1 20.4 1.0
C4D B:HEM801 3.1 12.5 1.0
C1C B:HEM801 3.1 18.0 1.0
C4B B:HEM801 3.1 27.8 1.0
C1A B:HEM801 3.1 25.4 1.0
C1D B:HEM801 3.1 17.2 1.0
C04 B:9P1803 3.2 22.4 1.0
CB B:CYS415 3.4 10.6 1.0
CHB B:HEM801 3.4 20.1 1.0
CHA B:HEM801 3.4 14.8 1.0
CHC B:HEM801 3.5 26.1 1.0
CHD B:HEM801 3.5 17.8 1.0
C03 B:9P1803 3.7 26.6 1.0
C05 B:9P1803 3.8 31.0 1.0
C06 B:9P1803 4.1 37.6 1.0
CA B:CYS415 4.2 10.8 1.0
C2B B:HEM801 4.3 19.8 1.0
C3A B:HEM801 4.3 26.6 1.0
C3C B:HEM801 4.3 17.4 1.0
C2C B:HEM801 4.3 14.2 1.0
C3D B:HEM801 4.3 18.3 1.0
C3B B:HEM801 4.3 27.4 1.0
C2A B:HEM801 4.3 28.0 1.0
C2D B:HEM801 4.4 11.8 1.0
NE1 B:TRP409 4.4 18.4 1.0
C02 B:9P1803 4.4 31.6 1.0
C10 B:9P1803 4.5 37.1 1.0
N B:GLY417 4.8 20.1 1.0
N01 B:9P1803 4.8 28.2 1.0
C B:CYS415 4.9 21.2 1.0
N B:VAL416 5.0 16.5 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 10:41:21 2024

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