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

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-7-[3-((Methylamino)Methyl)Phenethyl]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)Phenethyl]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)Phenethyl]Quinolin-2-Amine, PDB code: 5unv 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) 66.18 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.740, 111.330, 164.600, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 24.5

Other elements in 5unv:

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

Iron binding site 1 out of 2 in 5unv

Go back to Iron Binding Sites List in 5unv
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)Phenethyl]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)Phenethyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:23.8
occ:1.00
 FE A:HEM801 0.0 23.8 1.0
NC A:HEM801 2.1 19.6 1.0
ND A:HEM801 2.1 20.3 1.0
NA A:HEM801 2.1 23.4 1.0
NB A:HEM801 2.1 29.2 1.0
SG A:CYS415 2.3 29.8 1.0
C1D A:HEM801 3.0 25.3 1.0
C4C A:HEM801 3.0 26.0 1.0
C4D A:HEM801 3.1 29.3 1.0
C1B A:HEM801 3.1 32.4 1.0
C4A A:HEM801 3.1 26.1 1.0
C1C A:HEM801 3.1 22.2 1.0
C4B A:HEM801 3.2 29.4 1.0
C1A A:HEM801 3.2 21.9 1.0
CHD A:HEM801 3.4 19.6 1.0
CB A:CYS415 3.4 24.8 1.0
CHB A:HEM801 3.4 27.9 1.0
CHC A:HEM801 3.5 26.7 1.0
CHA A:HEM801 3.5 23.8 1.0
C05 A:8J7803 3.9 30.2 1.0
C04 A:8J7803 4.0 26.4 1.0
CA A:CYS415 4.1 23.4 1.0
C10 A:8J7803 4.2 31.1 1.0
C2D A:HEM801 4.3 29.4 1.0
C3C A:HEM801 4.3 29.6 1.0
C3D A:HEM801 4.3 27.8 1.0
C06 A:8J7803 4.3 35.6 1.0
C03 A:8J7803 4.3 24.8 1.0
C2C A:HEM801 4.3 29.8 1.0
C2B A:HEM801 4.3 32.5 1.0
C3A A:HEM801 4.3 25.3 1.0
C3B A:HEM801 4.4 31.5 1.0
C2A A:HEM801 4.4 29.4 1.0
C11 A:8J7803 4.4 33.3 1.0
NE1 A:TRP409 4.5 22.9 1.0
N01 A:8J7803 4.5 31.3 1.0
C02 A:8J7803 4.6 28.7 1.0
C09 A:8J7803 4.8 32.9 1.0
C A:CYS415 4.8 28.8 1.0
C07 A:8J7803 4.9 34.4 1.0
N A:GLY417 4.9 20.5 1.0
N A:VAL416 4.9 24.6 1.0

Iron binding site 2 out of 2 in 5unv

Go back to Iron Binding Sites List in 5unv
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)Phenethyl]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)Phenethyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:24.0
occ:1.00
 FE B:HEM801 0.0 24.0 1.0
NB B:HEM801 2.0 19.6 1.0
NC B:HEM801 2.0 27.1 1.0
ND B:HEM801 2.1 16.4 1.0
NA B:HEM801 2.1 29.4 1.0
SG B:CYS415 2.4 25.7 1.0
C1B B:HEM801 3.0 26.9 1.0
C4C B:HEM801 3.1 31.6 1.0
C1D B:HEM801 3.1 28.5 1.0
C4B B:HEM801 3.1 30.9 1.0
C4A B:HEM801 3.1 21.6 1.0
C4D B:HEM801 3.1 22.8 1.0
C1C B:HEM801 3.1 28.4 1.0
C1A B:HEM801 3.1 31.4 1.0
CB B:CYS415 3.4 14.8 1.0
CHD B:HEM801 3.4 29.5 1.0
CHB B:HEM801 3.4 26.6 1.0
CHC B:HEM801 3.4 29.9 1.0
CHA B:HEM801 3.5 29.2 1.0
C05 B:8J7803 3.9 38.4 1.0
C04 B:8J7803 4.0 30.7 1.0
C10 B:8J7803 4.1 39.0 1.0
CA B:CYS415 4.2 17.1 1.0
C03 B:8J7803 4.2 33.8 1.0
C2B B:HEM801 4.3 33.0 1.0
C3B B:HEM801 4.3 32.8 1.0
C06 B:8J7803 4.3 39.0 1.0
C3C B:HEM801 4.3 32.0 1.0
C3D B:HEM801 4.3 24.6 1.0
C2D B:HEM801 4.3 29.2 1.0
C3A B:HEM801 4.3 28.4 1.0
C2C B:HEM801 4.3 30.9 1.0
C2A B:HEM801 4.3 35.6 1.0
N01 B:8J7803 4.4 26.4 1.0
NE1 B:TRP409 4.4 24.4 1.0
C11 B:8J7803 4.5 28.2 1.0
C02 B:8J7803 4.5 31.3 1.0
C09 B:8J7803 4.7 42.4 1.0
C07 B:8J7803 4.9 40.1 1.0
C B:CYS415 4.9 27.1 1.0
N B:GLY417 4.9 26.5 1.0
N B:VAL416 5.0 18.7 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 09:54:39 2024

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