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Iron in PDB 5vuv: Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride, PDB code: 5vuv was solved by L.Huiying, L.P.Thomas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.64 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.400, 123.370, 165.040, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 23.2

Other elements in 5vuv:

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride also contains other interesting chemical elements:

Fluorine (F) 2 atoms
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 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride (pdb code 5vuv). 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 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride, PDB code: 5vuv:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5vuv

Go back to Iron Binding Sites List in 5vuv
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride


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 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:30.0
occ:1.00
 FE A:HEM801 0.0 30.0 1.0
NA A:HEM801 2.1 34.9 1.0
NB A:HEM801 2.1 27.5 1.0
NC A:HEM801 2.1 25.9 1.0
ND A:HEM801 2.1 29.1 1.0
SG A:CYS420 2.4 29.4 1.0
C4A A:HEM801 3.1 33.0 1.0
C1B A:HEM801 3.1 33.1 1.0
C1A A:HEM801 3.1 37.3 1.0
C4D A:HEM801 3.1 33.0 1.0
C4B A:HEM801 3.1 29.8 1.0
C1D A:HEM801 3.1 33.7 1.0
C4C A:HEM801 3.1 24.5 1.0
C1C A:HEM801 3.1 30.5 1.0
CB A:CYS420 3.3 28.6 1.0
C04 A:M62803 3.4 36.4 1.0
CHB A:HEM801 3.4 34.5 1.0
CHA A:HEM801 3.5 33.3 1.0
CHD A:HEM801 3.5 29.6 1.0
CHC A:HEM801 3.5 25.0 1.0
C05 A:M62803 3.7 34.5 1.0
C03 A:M62803 3.9 33.2 1.0
C06 A:M62803 4.0 37.0 1.0
CA A:CYS420 4.1 26.2 1.0
C2B A:HEM801 4.3 34.2 1.0
C3A A:HEM801 4.3 34.9 1.0
C2A A:HEM801 4.3 36.2 1.0
C3B A:HEM801 4.3 27.5 1.0
C3D A:HEM801 4.3 35.7 1.0
C2D A:HEM801 4.4 28.6 1.0
C2C A:HEM801 4.4 32.0 1.0
C3C A:HEM801 4.4 27.6 1.0
NE1 A:TRP414 4.4 27.1 1.0
C10 A:M62803 4.4 36.9 1.0
C02 A:M62803 4.5 31.5 1.0
N A:GLY422 4.8 35.0 1.0
N01 A:M62803 4.8 37.5 1.0
C A:CYS420 4.8 27.0 1.0
N A:VAL421 4.9 28.4 1.0
C07 A:M62803 5.0 44.6 1.0

Iron binding site 2 out of 2 in 5vuv

Go back to Iron Binding Sites List in 5vuv
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride


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 7-(((3-Fluorophenyl)Amino)Methyl)Quinolin-2-Amine Dihydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:30.8
occ:1.00
 FE B:HEM801 0.0 30.8 1.0
NC B:HEM801 2.1 28.3 1.0
NA B:HEM801 2.1 30.6 1.0
NB B:HEM801 2.1 32.9 1.0
ND B:HEM801 2.1 28.9 1.0
SG B:CYS420 2.4 32.9 1.0
C1C B:HEM801 3.1 32.9 1.0
C4C B:HEM801 3.1 30.3 1.0
C4B B:HEM801 3.1 36.9 1.0
C4D B:HEM801 3.1 28.7 1.0
C4A B:HEM801 3.1 29.0 1.0
C1A B:HEM801 3.1 31.1 1.0
C1D B:HEM801 3.1 31.8 1.0
C1B B:HEM801 3.1 30.5 1.0
CB B:CYS420 3.3 33.3 1.0
CHC B:HEM801 3.4 33.7 1.0
C04 B:M62803 3.4 31.4 1.0
CHA B:HEM801 3.5 31.1 1.0
CHD B:HEM801 3.5 30.3 1.0
CHB B:HEM801 3.5 29.9 1.0
C05 B:M62803 3.8 35.0 1.0
C03 B:M62803 3.9 33.9 1.0
CA B:CYS420 4.1 31.1 1.0
C06 B:M62803 4.2 38.7 1.0
C2C B:HEM801 4.3 32.9 1.0
C3C B:HEM801 4.3 32.2 1.0
C3B B:HEM801 4.3 35.4 1.0
C3A B:HEM801 4.3 35.7 1.0
C2B B:HEM801 4.3 33.2 1.0
C2A B:HEM801 4.4 34.4 1.0
C3D B:HEM801 4.4 31.5 1.0
NE1 B:TRP414 4.4 31.8 1.0
C2D B:HEM801 4.4 28.3 1.0
C10 B:M62803 4.5 44.3 1.0
C02 B:M62803 4.5 36.7 1.0
N01 B:M62803 4.8 41.9 1.0
C B:CYS420 4.8 27.5 1.0
N B:GLY422 4.8 34.4 1.0
N B:VAL421 4.9 34.8 1.0
CD1 B:TRP414 5.0 34.7 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 10:45:49 2024

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