Atomistry » Iron » PDB 5ufj-5utb » 5unw
Atomistry »
  Iron »
    PDB 5ufj-5utb »
      5unw »

Iron in PDB 5unw: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[2-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-5-((Methylamino) Methyl)Benzonitrile

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[2-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-5-((Methylamino) Methyl)Benzonitrile

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[2-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-5-((Methylamino) Methyl)Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[2-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-5-((Methylamino) Methyl)Benzonitrile, PDB code: 5unw 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) 38.91 / 2.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.461, 111.236, 163.336, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 25.3

Other elements in 5unw:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[2-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-5-((Methylamino) Methyl)Benzonitrile 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 3-[2-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-5-((Methylamino) Methyl)Benzonitrile (pdb code 5unw). 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 3-[2-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-5-((Methylamino) Methyl)Benzonitrile, PDB code: 5unw:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5unw

Go back to Iron Binding Sites List in 5unw
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[2-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-5-((Methylamino) Methyl)Benzonitrile


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 3-[2-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-5-((Methylamino) Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:39.3
occ:1.00
FE A:HEM801 0.0 39.3 1.0
ND A:HEM801 2.1 32.8 1.0
NB A:HEM801 2.1 35.9 1.0
NC A:HEM801 2.1 36.6 1.0
NA A:HEM801 2.2 44.6 1.0
SG A:CYS415 2.4 42.9 1.0
C1D A:HEM801 3.1 42.5 1.0
C4D A:HEM801 3.1 48.2 1.0
C4B A:HEM801 3.1 49.9 1.0
C1B A:HEM801 3.1 44.2 1.0
C1C A:HEM801 3.1 30.0 1.0
C4C A:HEM801 3.1 36.2 1.0
C4A A:HEM801 3.2 41.0 1.0
C1A A:HEM801 3.2 36.4 1.0
CB A:CYS415 3.2 46.5 1.0
CHD A:HEM801 3.4 43.5 1.0
CHC A:HEM801 3.4 38.7 1.0
CHB A:HEM801 3.5 39.5 1.0
CHA A:HEM801 3.5 42.5 1.0
C04 A:8F7803 3.9 48.0 1.0
C05 A:8F7803 3.9 47.5 1.0
CA A:CYS415 4.0 38.6 1.0
C03 A:8F7803 4.2 47.7 1.0
C11 A:8F7803 4.2 60.1 1.0
C06 A:8F7803 4.3 46.7 1.0
C10 A:8F7803 4.3 50.5 1.0
C3D A:HEM801 4.3 44.5 1.0
C2D A:HEM801 4.3 41.6 1.0
C2B A:HEM801 4.3 40.6 1.0
C3B A:HEM801 4.3 50.0 1.0
C2C A:HEM801 4.3 52.3 1.0
C3C A:HEM801 4.3 45.5 1.0
NE1 A:TRP409 4.4 49.0 1.0
C3A A:HEM801 4.4 45.4 1.0
C2A A:HEM801 4.4 49.8 1.0
C02 A:8F7803 4.6 44.6 1.0
N01 A:8F7803 4.6 44.2 1.0
N A:GLY417 4.7 45.2 1.0
C A:CYS415 4.7 41.5 1.0
N A:VAL416 4.8 44.2 1.0
C07 A:8F7803 4.9 44.7 1.0
C09 A:8F7803 5.0 46.1 1.0

Iron binding site 2 out of 2 in 5unw

Go back to Iron Binding Sites List in 5unw
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-[2-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-5-((Methylamino) Methyl)Benzonitrile


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 3-[2-(2-Amino-4-Methylquinolin-7-Yl)Ethyl]-5-((Methylamino) Methyl)Benzonitrile 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
ND B:HEM801 2.1 32.1 1.0
NB B:HEM801 2.1 44.4 1.0
NC B:HEM801 2.1 50.6 1.0
NA B:HEM801 2.1 47.4 1.0
SG B:CYS415 2.3 38.2 1.0
C1D B:HEM801 3.1 45.2 1.0
C4B B:HEM801 3.1 51.4 1.0
C1B B:HEM801 3.1 50.8 1.0
C4D B:HEM801 3.1 45.3 1.0
C4C B:HEM801 3.1 48.3 1.0
C1C B:HEM801 3.1 45.4 1.0
C4A B:HEM801 3.1 35.2 1.0
C1A B:HEM801 3.2 49.9 1.0
CB B:CYS415 3.4 39.6 1.0
CHC B:HEM801 3.4 42.4 1.0
CHD B:HEM801 3.4 48.5 1.0
CHB B:HEM801 3.5 41.9 1.0
CHA B:HEM801 3.5 45.5 1.0
C05 B:8F7803 3.9 50.0 1.0
C04 B:8F7803 3.9 51.4 1.0
CA B:CYS415 4.2 36.8 1.0
C06 B:8F7803 4.2 52.5 1.0
C03 B:8F7803 4.2 44.4 1.0
C10 B:8F7803 4.2 53.6 1.0
C2B B:HEM801 4.3 53.1 1.0
C3B B:HEM801 4.3 53.0 1.0
C11 B:8F7803 4.3 56.2 1.0
C2D B:HEM801 4.3 42.2 1.0
C3D B:HEM801 4.3 41.4 1.0
C3C B:HEM801 4.4 51.3 1.0
C2C B:HEM801 4.4 46.8 1.0
C3A B:HEM801 4.4 47.3 1.0
C2A B:HEM801 4.4 54.2 1.0
NE1 B:TRP409 4.4 38.2 1.0
C02 B:8F7803 4.6 40.8 1.0
N01 B:8F7803 4.6 40.7 1.0
N B:GLY417 4.8 41.7 1.0
C07 B:8F7803 4.8 43.1 1.0
C09 B:8F7803 4.9 43.9 1.0
C B:CYS415 4.9 32.9 1.0
N B:VAL416 5.0 37.0 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Nitrile in the Hole: Discovery of A Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem. V. 60 3958 2017.
ISSN: ISSN 1520-4804
PubMed: 28422508
DOI: 10.1021/ACS.JMEDCHEM.7B00259
Page generated: Sun Dec 13 16:13:32 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy