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Iron in PDB 5vum: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(Pyridin-3-Yl)Propyl)Amino)Methyl)Quinolin-2-Amine

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-(Pyridin-3-Yl)Propyl)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-(Pyridin-3-Yl)Propyl)Amino)Methyl)Quinolin-2-Amine, PDB code: 5vum 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) 49.26 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.800, 110.540, 165.080, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 24.8

Other elements in 5vum:

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

Iron binding site 1 out of 2 in 5vum

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

b:27.4
occ:1.00
 FE A:HEM801 0.0 27.4 1.0
ND A:HEM801 2.1 26.6 1.0
NC A:HEM801 2.1 28.7 1.0
NA A:HEM801 2.1 34.8 1.0
NB A:HEM801 2.1 30.7 1.0
SG A:CYS415 2.3 28.0 1.0
C04 A:XH8803 3.1 18.2 1.0
C4D A:HEM801 3.1 30.3 1.0
C1D A:HEM801 3.1 29.0 1.0
C4C A:HEM801 3.1 29.6 1.0
C1B A:HEM801 3.1 37.0 1.0
C4A A:HEM801 3.1 30.1 1.0
C1A A:HEM801 3.1 32.0 1.0
C1C A:HEM801 3.2 34.8 1.0
C4B A:HEM801 3.2 35.5 1.0
C03 A:XH8803 3.3 21.4 1.0
CB A:CYS415 3.4 24.7 1.0
CHD A:HEM801 3.4 31.6 1.0
CHB A:HEM801 3.5 30.8 1.0
CHA A:HEM801 3.5 31.0 1.0
CHC A:HEM801 3.5 36.5 1.0
C05 A:XH8803 3.9 27.7 1.0
CA A:CYS415 4.1 27.4 1.0
C02 A:XH8803 4.3 33.4 1.0
C3D A:HEM801 4.3 32.3 1.0
C2D A:HEM801 4.3 31.0 1.0
C2B A:HEM801 4.3 37.7 1.0
C3C A:HEM801 4.3 32.2 1.0
C3A A:HEM801 4.4 34.0 1.0
C2A A:HEM801 4.4 38.3 1.0
C3B A:HEM801 4.4 37.6 1.0
C2C A:HEM801 4.4 33.4 1.0
NE1 A:TRP409 4.4 29.7 1.0
C06 A:XH8803 4.4 26.9 1.0
C21 A:XH8803 4.7 36.1 1.0
C A:CYS415 4.8 28.1 1.0
N A:GLY417 4.8 30.6 1.0
N22 A:XH8803 4.9 35.1 1.0
N A:VAL416 4.9 27.2 1.0

Iron binding site 2 out of 2 in 5vum

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

b:27.8
occ:1.00
 FE B:HEM801 0.0 27.8 1.0
NA B:HEM801 2.1 32.3 1.0
ND B:HEM801 2.1 22.7 1.0
NC B:HEM801 2.1 27.2 1.0
NB B:HEM801 2.1 31.0 1.0
SG B:CYS415 2.3 27.0 1.0
C4C B:HEM801 3.1 28.9 1.0
C1A B:HEM801 3.1 35.4 1.0
C4A B:HEM801 3.1 29.0 1.0
C1D B:HEM801 3.1 28.6 1.0
C4D B:HEM801 3.1 30.1 1.0
C1B B:HEM801 3.1 36.1 1.0
C04 B:XH8803 3.1 28.2 1.0
C1C B:HEM801 3.1 29.4 1.0
C4B B:HEM801 3.1 40.1 1.0
C03 B:XH8803 3.3 27.8 1.0
CHD B:HEM801 3.4 28.3 1.0
CHB B:HEM801 3.4 30.7 1.0
CB B:CYS415 3.4 19.6 1.0
CHA B:HEM801 3.4 30.9 1.0
CHC B:HEM801 3.5 34.9 1.0
C05 B:XH8803 4.0 36.0 1.0
CA B:CYS415 4.2 20.3 1.0
C2A B:HEM801 4.3 35.8 1.0
C02 B:XH8803 4.3 33.5 1.0
C3A B:HEM801 4.3 30.9 1.0
C3C B:HEM801 4.3 29.1 1.0
C3D B:HEM801 4.3 27.3 1.0
C2D B:HEM801 4.3 23.2 1.0
C2B B:HEM801 4.3 39.0 1.0
C2C B:HEM801 4.3 33.5 1.0
NE1 B:TRP409 4.4 24.8 1.0
C3B B:HEM801 4.4 41.7 1.0
C06 B:XH8803 4.5 35.0 1.0
N B:GLY417 4.7 36.6 1.0
C21 B:XH8803 4.8 40.1 1.0
C B:CYS415 4.9 24.9 1.0
N22 B:XH8803 4.9 37.3 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 10:41:35 2024

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