Atomistry » Iron » PDB 5ve4-5vuw » 5vur
Atomistry »
  Iron »
    PDB 5ve4-5vuw »
      5vur »

Iron in PDB 5vur: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile, PDB code: 5vur 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) 45.94 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.050, 110.550, 165.190, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 23.9

Other elements in 5vur:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile 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 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile (pdb code 5vur). 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 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile, PDB code: 5vur:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5vur

Go back to Iron Binding Sites List in 5vur
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile


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 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:19.2
occ:1.00
 FE A:HEM801 0.0 19.2 1.0
NC A:HEM801 2.0 12.9 1.0
ND A:HEM801 2.1 13.1 1.0
NA A:HEM801 2.1 16.9 1.0
NB A:HEM801 2.1 24.7 1.0
SG A:CYS415 2.3 24.6 1.0
C4C A:HEM801 3.1 16.2 1.0
C1D A:HEM801 3.1 20.9 1.0
C4D A:HEM801 3.1 22.4 1.0
C1A A:HEM801 3.1 17.1 1.0
C1C A:HEM801 3.1 27.0 1.0
C4A A:HEM801 3.1 21.7 1.0
C4B A:HEM801 3.1 29.4 1.0
C1B A:HEM801 3.1 22.9 1.0
C04 A:9P7803 3.2 21.5 1.0
CB A:CYS415 3.4 22.4 1.0
CHD A:HEM801 3.4 14.2 1.0
CHA A:HEM801 3.5 21.7 1.0
CHC A:HEM801 3.5 27.0 1.0
CHB A:HEM801 3.5 17.1 1.0
C03 A:9P7803 3.5 15.2 1.0
C05 A:9P7803 4.0 25.4 1.0
CA A:CYS415 4.2 20.2 1.0
NE1 A:TRP409 4.3 20.7 1.0
C3D A:HEM801 4.3 21.9 1.0
C2D A:HEM801 4.3 16.3 1.0
C3C A:HEM801 4.3 25.5 1.0
C2A A:HEM801 4.3 20.9 1.0
C2C A:HEM801 4.3 21.5 1.0
C2B A:HEM801 4.3 20.7 1.0
C3B A:HEM801 4.3 31.9 1.0
C3A A:HEM801 4.3 20.3 1.0
C06 A:9P7803 4.4 20.8 1.0
C02 A:9P7803 4.6 23.6 1.0
N A:GLY417 4.9 15.2 1.0
C A:CYS415 4.9 21.1 1.0
N A:VAL416 4.9 17.2 1.0
C10 A:9P7803 4.9 23.0 1.0
CD1 A:TRP409 5.0 14.9 1.0

Iron binding site 2 out of 2 in 5vur

Go back to Iron Binding Sites List in 5vur
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile


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 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:16.7
occ:1.00
 FE B:HEM801 0.0 16.7 1.0
NC B:HEM801 2.0 9.9 1.0
ND B:HEM801 2.1 6.7 1.0
NA B:HEM801 2.1 15.6 1.0
NB B:HEM801 2.1 17.9 1.0
SG B:CYS415 2.3 22.3 1.0
C4C B:HEM801 3.0 15.6 1.0
C1D B:HEM801 3.0 13.2 1.0
C1C B:HEM801 3.1 14.8 1.0
C4D B:HEM801 3.1 15.3 1.0
C1A B:HEM801 3.1 26.8 1.0
C4B B:HEM801 3.1 27.4 1.0
C4A B:HEM801 3.1 16.7 1.0
C1B B:HEM801 3.1 25.3 1.0
C04 B:9P7803 3.1 17.2 1.0
CHD B:HEM801 3.4 16.4 1.0
CB B:CYS415 3.4 18.0 1.0
CHC B:HEM801 3.4 21.6 1.0
C03 B:9P7803 3.4 22.1 1.0
CHA B:HEM801 3.5 15.0 1.0
CHB B:HEM801 3.5 22.9 1.0
C05 B:9P7803 4.0 19.8 1.0
CA B:CYS415 4.2 13.7 1.0
C3C B:HEM801 4.2 12.9 1.0
C2C B:HEM801 4.3 11.0 1.0
NE1 B:TRP409 4.3 8.2 1.0
C2D B:HEM801 4.3 8.4 1.0
C3D B:HEM801 4.3 18.7 1.0
C3A B:HEM801 4.3 15.4 1.0
C2A B:HEM801 4.3 26.7 1.0
C3B B:HEM801 4.3 30.6 1.0
C2B B:HEM801 4.4 25.5 1.0
C02 B:9P7803 4.5 24.2 1.0
C06 B:9P7803 4.5 19.5 1.0
N B:GLY417 4.8 24.0 1.0
C B:CYS415 4.9 18.9 1.0
C10 B:9P7803 4.9 24.4 1.0
CD1 B:TRP409 4.9 16.6 1.0
N B:VAL416 5.0 15.9 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 10:43:46 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy