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Iron in PDB 5vv3: Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile

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

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

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile, PDB code: 5vv3 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) 82.60 / 2.18
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.322, 123.501, 165.197, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 22.9

Other elements in 5vv3:

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile (pdb code 5vv3). 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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile, PDB code: 5vv3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5vv3

Go back to Iron Binding Sites List in 5vv3
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) 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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:31.3
occ:1.00
 FE A:HEM801 0.0 31.3 1.0
NA A:HEM801 2.1 37.0 1.0
NB A:HEM801 2.1 26.8 1.0
ND A:HEM801 2.1 26.4 1.0
NC A:HEM801 2.1 29.6 1.0
SG A:CYS420 2.4 33.1 1.0
C1A A:HEM801 3.1 33.7 1.0
C4D A:HEM801 3.1 33.8 1.0
C4B A:HEM801 3.1 33.4 1.0
C4A A:HEM801 3.1 35.1 1.0
C1C A:HEM801 3.1 28.7 1.0
C1B A:HEM801 3.1 35.0 1.0
C1D A:HEM801 3.2 30.4 1.0
C4C A:HEM801 3.2 31.7 1.0
C04 A:P94803 3.2 37.6 1.0
CB A:CYS420 3.3 29.9 1.0
CHA A:HEM801 3.4 32.0 1.0
CHC A:HEM801 3.4 29.1 1.0
CHB A:HEM801 3.5 37.7 1.0
CHD A:HEM801 3.5 32.5 1.0
C03 A:P94803 3.6 35.7 1.0
C05 A:P94803 3.8 39.1 1.0
CA A:CYS420 4.1 31.4 1.0
C06 A:P94803 4.2 39.5 1.0
C2A A:HEM801 4.3 43.4 1.0
C3A A:HEM801 4.3 40.6 1.0
NE1 A:TRP414 4.3 31.5 1.0
C3B A:HEM801 4.3 30.8 1.0
C2B A:HEM801 4.3 32.1 1.0
C3D A:HEM801 4.3 31.0 1.0
C2C A:HEM801 4.3 29.1 1.0
C2D A:HEM801 4.4 26.4 1.0
C3C A:HEM801 4.4 29.9 1.0
C02 A:P94803 4.5 34.4 1.0
C10 A:P94803 4.7 37.8 1.0
C A:CYS420 4.8 30.0 1.0
N A:GLY422 4.8 37.6 1.0
N A:VAL421 4.9 32.8 1.0
CD1 A:TRP414 5.0 33.0 1.0
N01 A:P94803 5.0 38.4 1.0

Iron binding site 2 out of 2 in 5vv3

Go back to Iron Binding Sites List in 5vv3
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) 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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl) Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:33.0
occ:1.00
 FE B:HEM801 0.0 33.0 1.0
NC B:HEM801 2.1 32.3 1.0
ND B:HEM801 2.1 31.9 1.0
NA B:HEM801 2.1 38.1 1.0
NB B:HEM801 2.1 34.5 1.0
SG B:CYS420 2.3 33.7 1.0
C4D B:HEM801 3.1 37.8 1.0
C1C B:HEM801 3.1 34.0 1.0
C4C B:HEM801 3.1 33.8 1.0
C1D B:HEM801 3.1 34.3 1.0
C4B B:HEM801 3.1 38.6 1.0
C1A B:HEM801 3.1 35.1 1.0
C4A B:HEM801 3.2 37.0 1.0
C1B B:HEM801 3.2 37.4 1.0
C04 B:P94803 3.3 31.6 1.0
CB B:CYS420 3.3 31.6 1.0
CHC B:HEM801 3.5 34.8 1.0
CHD B:HEM801 3.5 33.5 1.0
CHA B:HEM801 3.5 37.6 1.0
CHB B:HEM801 3.5 31.6 1.0
C03 B:P94803 3.6 34.9 1.0
C05 B:P94803 4.0 33.4 1.0
CA B:CYS420 4.0 33.6 1.0
NE1 B:TRP414 4.3 36.2 1.0
C2C B:HEM801 4.3 42.3 1.0
C3D B:HEM801 4.3 36.8 1.0
C3C B:HEM801 4.3 36.0 1.0
C2D B:HEM801 4.3 30.8 1.0
C3B B:HEM801 4.4 39.0 1.0
C2A B:HEM801 4.4 37.0 1.0
C2B B:HEM801 4.4 34.2 1.0
C3A B:HEM801 4.4 38.3 1.0
C06 B:P94803 4.4 41.1 1.0
C02 B:P94803 4.5 35.0 1.0
N B:GLY422 4.7 33.5 1.0
C B:CYS420 4.8 33.1 1.0
C10 B:P94803 4.8 40.5 1.0
N B:VAL421 4.9 35.2 1.0
CD1 B:TRP414 4.9 35.7 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 10:59:18 2024

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