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

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(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-(((3-(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-(((3-(Dimethylamino)Benzyl)Amino)Methyl)Quinolin-2-Amine, PDB code: 5vuj 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) 46.84 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.720, 110.420, 165.040, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 23.1

Other elements in 5vuj:

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

Iron binding site 1 out of 2 in 5vuj

Go back to Iron Binding Sites List in 5vuj
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(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-(((3-(Dimethylamino)Benzyl)Amino)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:20.0
occ:1.00
 FE A:HEM801 0.0 20.0 1.0
ND A:HEM801 2.0 20.8 1.0
NA A:HEM801 2.1 21.5 1.0
NB A:HEM801 2.1 18.6 1.0
NC A:HEM801 2.1 17.6 1.0
SG A:CYS415 2.4 18.6 1.0
C1B A:HEM801 3.0 16.9 1.0
C4D A:HEM801 3.0 21.4 1.0
C1D A:HEM801 3.0 25.0 1.0
C4A A:HEM801 3.0 15.4 1.0
C4C A:HEM801 3.1 13.0 1.0
C1A A:HEM801 3.1 25.9 1.0
C4B A:HEM801 3.1 19.0 1.0
C1C A:HEM801 3.1 12.4 1.0
C16 A:JHT803 3.3 23.0 1.0
CHB A:HEM801 3.4 15.7 1.0
CB A:CYS415 3.4 19.8 1.0
CHD A:HEM801 3.4 22.5 1.0
CHA A:HEM801 3.5 23.4 1.0
CHC A:HEM801 3.5 27.0 1.0
C17 A:JHT803 3.7 18.0 1.0
C15 A:JHT803 3.8 31.7 1.0
CA A:CYS415 4.1 22.1 1.0
C14 A:JHT803 4.2 31.0 1.0
C3D A:HEM801 4.2 25.8 1.0
C2D A:HEM801 4.2 24.6 1.0
C2B A:HEM801 4.3 18.1 1.0
C3A A:HEM801 4.3 17.9 1.0
C3C A:HEM801 4.3 13.5 1.0
C3B A:HEM801 4.3 19.2 1.0
C2A A:HEM801 4.3 25.1 1.0
C2C A:HEM801 4.4 16.8 1.0
C18 A:JHT803 4.4 25.0 1.0
NE1 A:TRP409 4.4 22.2 1.0
C21 A:JHT803 4.5 34.6 1.0
N20 A:JHT803 4.7 25.8 1.0
C A:CYS415 4.8 20.3 1.0
N A:GLY417 4.8 19.9 1.0
N A:VAL416 4.9 22.2 1.0

Iron binding site 2 out of 2 in 5vuj

Go back to Iron Binding Sites List in 5vuj
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(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-(((3-(Dimethylamino)Benzyl)Amino)Methyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:18.9
occ:1.00
 FE B:HEM801 0.0 18.9 1.0
NA B:HEM801 2.0 23.0 1.0
NB B:HEM801 2.0 16.1 1.0
NC B:HEM801 2.0 18.1 1.0
ND B:HEM801 2.1 13.1 1.0
SG B:CYS415 2.5 18.6 1.0
C4C B:HEM801 3.0 19.7 1.0
C1B B:HEM801 3.0 21.6 1.0
C1D B:HEM801 3.0 15.2 1.0
C4A B:HEM801 3.0 16.2 1.0
C1A B:HEM801 3.1 24.4 1.0
C4D B:HEM801 3.1 19.6 1.0
C4B B:HEM801 3.1 21.2 1.0
C1C B:HEM801 3.1 18.3 1.0
C16 B:JHT803 3.3 24.0 1.0
CHD B:HEM801 3.4 13.4 1.0
CB B:CYS415 3.4 11.4 1.0
CHB B:HEM801 3.4 22.1 1.0
CHA B:HEM801 3.5 16.2 1.0
CHC B:HEM801 3.5 23.1 1.0
C17 B:JHT803 3.7 31.0 1.0
C15 B:JHT803 3.7 24.8 1.0
C14 B:JHT803 4.2 29.6 1.0
CA B:CYS415 4.2 9.8 1.0
C3A B:HEM801 4.3 17.5 1.0
C2B B:HEM801 4.3 22.1 1.0
C2D B:HEM801 4.3 12.6 1.0
C3C B:HEM801 4.3 21.2 1.0
C2A B:HEM801 4.3 28.1 1.0
C3D B:HEM801 4.3 20.6 1.0
C3B B:HEM801 4.3 23.8 1.0
C2C B:HEM801 4.3 19.8 1.0
C18 B:JHT803 4.4 31.1 1.0
NE1 B:TRP409 4.4 16.9 1.0
C21 B:JHT803 4.5 34.8 1.0
N20 B:JHT803 4.7 24.0 1.0
N B:GLY417 4.7 17.6 1.0
C B:CYS415 4.8 15.5 1.0
N B:VAL416 4.9 13.7 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 10:41:22 2024

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