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Iron in PDB 5uo2: Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine, PDB code: 5uo2 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) 39.83 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.344, 122.799, 165.266, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 23.5

Other elements in 5uo2:

The structure of Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) 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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine (pdb code 5uo2). 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-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine, PDB code: 5uo2:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5uo2

Go back to Iron Binding Sites List in 5uo2
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) 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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine 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 2.0 30.5 1.0
NB A:HEM801 2.0 24.1 1.0
ND A:HEM801 2.1 28.3 1.0
NC A:HEM801 2.1 32.0 1.0
SG A:CYS420 2.4 33.4 1.0
C4A A:HEM801 3.0 30.4 1.0
C1B A:HEM801 3.0 33.3 1.0
C1A A:HEM801 3.0 23.6 1.0
C4D A:HEM801 3.1 36.1 1.0
C4B A:HEM801 3.1 31.3 1.0
C1D A:HEM801 3.1 35.3 1.0
C1C A:HEM801 3.1 25.0 1.0
C4C A:HEM801 3.1 25.4 1.0
C04 A:8J4803 3.2 37.5 1.0
CB A:CYS420 3.4 24.7 1.0
CHB A:HEM801 3.4 35.1 1.0
CHA A:HEM801 3.4 31.6 1.0
CHD A:HEM801 3.5 34.1 1.0
CHC A:HEM801 3.5 33.6 1.0
C05 A:8J4803 3.7 35.9 1.0
C03 A:8J4803 3.7 42.0 1.0
C06 A:8J4803 4.0 38.4 1.0
CA A:CYS420 4.1 24.2 1.0
C3A A:HEM801 4.2 31.0 1.0
C2A A:HEM801 4.2 35.5 1.0
C2B A:HEM801 4.3 28.6 1.0
C3D A:HEM801 4.3 36.6 1.0
C3B A:HEM801 4.3 33.7 1.0
C2D A:HEM801 4.3 25.7 1.0
C2C A:HEM801 4.4 30.1 1.0
C3C A:HEM801 4.4 28.3 1.0
C10 A:8J4803 4.4 39.8 1.0
NE1 A:TRP414 4.4 36.6 1.0
C02 A:8J4803 4.5 37.6 1.0
N01 A:8J4803 4.8 41.8 1.0
N A:GLY422 4.9 30.1 1.0
C A:CYS420 4.9 28.7 1.0
N A:VAL421 5.0 35.6 1.0

Iron binding site 2 out of 2 in 5uo2

Go back to Iron Binding Sites List in 5uo2
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) 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 Human Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:33.9
occ:1.00
 FE B:HEM801 0.0 33.9 1.0
ND B:HEM801 2.0 31.3 1.0
NA B:HEM801 2.1 36.7 1.0
NB B:HEM801 2.1 39.3 1.0
NC B:HEM801 2.1 35.2 1.0
SG B:CYS420 2.4 33.0 1.0
C4D B:HEM801 3.0 29.0 1.0
C1D B:HEM801 3.1 37.0 1.0
C1A B:HEM801 3.1 34.3 1.0
C4B B:HEM801 3.1 38.6 1.0
C4C B:HEM801 3.1 37.7 1.0
C1B B:HEM801 3.1 34.4 1.0
C4A B:HEM801 3.1 28.9 1.0
C1C B:HEM801 3.1 42.2 1.0
CB B:CYS420 3.3 34.8 1.0
C04 B:8J4803 3.3 33.4 1.0
CHA B:HEM801 3.4 30.5 1.0
CHD B:HEM801 3.4 38.7 1.0
CHC B:HEM801 3.5 41.0 1.0
CHB B:HEM801 3.5 28.8 1.0
C03 B:8J4803 3.7 34.5 1.0
C05 B:8J4803 3.8 36.3 1.0
CA B:CYS420 4.1 29.4 1.0
C06 B:8J4803 4.2 44.1 1.0
C3D B:HEM801 4.2 35.8 1.0
C2D B:HEM801 4.3 31.4 1.0
C3B B:HEM801 4.3 39.5 1.0
C2B B:HEM801 4.3 41.2 1.0
C2A B:HEM801 4.3 31.3 1.0
C3A B:HEM801 4.3 32.1 1.0
NE1 B:TRP414 4.3 32.5 1.0
C3C B:HEM801 4.3 29.5 1.0
C2C B:HEM801 4.4 33.6 1.0
C02 B:8J4803 4.5 44.5 1.0
C10 B:8J4803 4.5 41.8 1.0
N01 B:8J4803 4.8 36.9 1.0
C B:CYS420 4.8 29.9 1.0
N B:GLY422 4.8 37.6 1.0
N B:VAL421 5.0 29.1 1.0
CD1 B:TRP414 5.0 35.3 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: Tue Aug 6 09:57:07 2024

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