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Iron in PDB 5unt: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-[(3-((Methylamino)Methyl)Phenoxy)Methyl]Quinolin-2- Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-[(3-((Methylamino)Methyl)Phenoxy)Methyl]Quinolin-2- Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-[(3-((Methylamino)Methyl)Phenoxy)Methyl]Quinolin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-[(3-((Methylamino)Methyl)Phenoxy)Methyl]Quinolin-2- Amine, PDB code: 5unt 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) 39.03 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.936, 110.877, 164.907, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 24

Other elements in 5unt:

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

Iron binding site 1 out of 2 in 5unt

Go back to Iron Binding Sites List in 5unt
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-[(3-((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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-[(3-((Methylamino)Methyl)Phenoxy)Methyl]Quinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:31.8
occ:1.00
 FE A:HEM801 0.0 31.8 1.0
ND A:HEM801 2.1 22.6 1.0
NB A:HEM801 2.1 31.6 1.0
NA A:HEM801 2.1 35.1 1.0
NC A:HEM801 2.2 25.6 1.0
SG A:CYS415 2.3 28.8 1.0
C4D A:HEM801 3.0 35.2 1.0
C1D A:HEM801 3.1 34.3 1.0
C1B A:HEM801 3.1 36.8 1.0
C4A A:HEM801 3.1 24.8 1.0
C4B A:HEM801 3.1 37.8 1.0
C4C A:HEM801 3.1 26.8 1.0
C1A A:HEM801 3.1 28.0 1.0
C1C A:HEM801 3.2 33.0 1.0
CB A:CYS415 3.3 35.1 1.0
CHB A:HEM801 3.4 21.8 1.0
CHA A:HEM801 3.4 27.7 1.0
CHD A:HEM801 3.4 27.4 1.0
CHC A:HEM801 3.5 32.3 1.0
C04 A:8J1803 3.9 35.5 1.0
C05 A:8J1803 4.0 32.1 1.0
CA A:CYS415 4.0 31.2 1.0
C03 A:8J1803 4.2 34.4 1.0
C3D A:HEM801 4.2 33.7 1.0
C2D A:HEM801 4.3 36.1 1.0
C2B A:HEM801 4.3 32.1 1.0
C11 A:8J1803 4.3 45.3 1.0
C3B A:HEM801 4.3 36.0 1.0
C3A A:HEM801 4.3 32.1 1.0
C2A A:HEM801 4.4 33.6 1.0
C10 A:8J1803 4.4 34.0 1.0
C3C A:HEM801 4.4 35.1 1.0
C06 A:8J1803 4.4 39.4 1.0
C2C A:HEM801 4.4 42.0 1.0
NE1 A:TRP409 4.4 35.2 1.0
C02 A:8J1803 4.6 30.4 1.0
N01 A:8J1803 4.6 30.2 1.0
C A:CYS415 4.8 33.0 1.0
N A:GLY417 4.8 35.1 1.0
N A:VAL416 4.9 27.9 1.0

Iron binding site 2 out of 2 in 5unt

Go back to Iron Binding Sites List in 5unt
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-[(3-((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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-[(3-((Methylamino)Methyl)Phenoxy)Methyl]Quinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:29.6
occ:1.00
 FE B:HEM801 0.0 29.6 1.0
NB B:HEM801 2.1 26.3 1.0
ND B:HEM801 2.1 25.0 1.0
NA B:HEM801 2.1 33.0 1.0
NC B:HEM801 2.1 29.5 1.0
SG B:CYS415 2.4 29.0 1.0
C1D B:HEM801 3.1 37.1 1.0
C4D B:HEM801 3.1 33.5 1.0
C1B B:HEM801 3.1 36.3 1.0
C4B B:HEM801 3.1 41.4 1.0
C1A B:HEM801 3.1 38.5 1.0
C4A B:HEM801 3.1 24.7 1.0
C4C B:HEM801 3.1 29.1 1.0
C1C B:HEM801 3.2 33.9 1.0
CB B:CYS415 3.4 27.4 1.0
CHD B:HEM801 3.4 34.0 1.0
CHB B:HEM801 3.5 24.9 1.0
CHA B:HEM801 3.5 32.2 1.0
CHC B:HEM801 3.5 34.0 1.0
C04 B:8J1803 3.9 36.9 1.0
C05 B:8J1803 4.0 37.9 1.0
CA B:CYS415 4.1 25.8 1.0
C03 B:8J1803 4.2 38.8 1.0
C3D B:HEM801 4.3 34.3 1.0
C2D B:HEM801 4.3 34.6 1.0
C2B B:HEM801 4.3 38.3 1.0
C10 B:8J1803 4.3 33.9 1.0
C3B B:HEM801 4.3 39.3 1.0
C2A B:HEM801 4.3 38.4 1.0
C3A B:HEM801 4.3 31.5 1.0
C11 B:8J1803 4.4 38.3 1.0
C06 B:8J1803 4.4 41.0 1.0
C3C B:HEM801 4.4 30.4 1.0
C2C B:HEM801 4.4 27.1 1.0
NE1 B:TRP409 4.4 31.4 1.0
C02 B:8J1803 4.6 30.8 1.0
N01 B:8J1803 4.6 31.4 1.0
C B:CYS415 4.8 27.3 1.0
N B:GLY417 4.8 39.8 1.0
N B:VAL416 4.9 31.3 1.0
C09 B:8J1803 5.0 35.4 1.0
C07 B:8J1803 5.0 46.5 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 09:54:11 2024

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