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Iron in PDB 6pn3: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pn3 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) 39.05 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.121, 111.081, 164.739, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 21.7

Other elements in 6pn3:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-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 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine (pdb code 6pn3). 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 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pn3:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6pn3

Go back to Iron Binding Sites List in 6pn3
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-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 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:35.0
occ:1.00
 FE A:HEM801 0.0 35.0 1.0
ND A:HEM801 2.1 31.4 1.0
NB A:HEM801 2.1 36.3 1.0
NA A:HEM801 2.1 40.8 1.0
NC A:HEM801 2.1 31.0 1.0
SG A:CYS415 2.4 34.0 1.0
C1D A:HEM801 3.0 39.7 1.0
C1B A:HEM801 3.1 37.2 1.0
C4A A:HEM801 3.1 39.5 1.0
C4B A:HEM801 3.1 45.1 1.0
C4D A:HEM801 3.1 34.7 1.0
C4C A:HEM801 3.1 34.6 1.0
C1C A:HEM801 3.1 31.5 1.0
C1A A:HEM801 3.2 34.5 1.0
CB A:CYS415 3.3 33.3 1.0
CHB A:HEM801 3.4 36.2 1.0
CHD A:HEM801 3.4 36.2 1.0
CHC A:HEM801 3.5 39.7 1.0
CHA A:HEM801 3.5 31.1 1.0
C04 A:OUP803 3.9 49.7 1.0
C05 A:OUP803 3.9 49.8 1.0
CA A:CYS415 4.1 30.5 1.0
C03 A:OUP803 4.2 47.0 1.0
C4A A:OUP803 4.2 63.5 1.0
C06 A:OUP803 4.3 62.0 1.0
C2D A:HEM801 4.3 41.9 1.0
C2B A:HEM801 4.3 35.9 1.0
C3D A:HEM801 4.3 42.7 1.0
C10 A:OUP803 4.3 49.8 1.0
C3B A:HEM801 4.3 38.5 1.0
C3A A:HEM801 4.3 40.8 1.0
C3C A:HEM801 4.3 39.0 1.0
C2C A:HEM801 4.4 40.8 1.0
C2A A:HEM801 4.4 43.3 1.0
NE1 A:TRP409 4.4 39.4 1.0
C02 A:OUP803 4.6 50.7 1.0
N01 A:OUP803 4.6 47.2 1.0
N A:GLY417 4.8 34.0 1.0
C A:CYS415 4.8 30.9 1.0
C07 A:OUP803 4.9 59.6 1.0
N A:VAL416 4.9 37.5 1.0
C09 A:OUP803 5.0 51.9 1.0

Iron binding site 2 out of 2 in 6pn3

Go back to Iron Binding Sites List in 6pn3
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-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 7-(3-(Aminomethyl)-4-(Cyclobutylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:33.1
occ:1.00
 FE B:HEM801 0.0 33.1 1.0
ND B:HEM801 2.0 29.5 1.0
NB B:HEM801 2.0 33.0 1.0
NA B:HEM801 2.1 32.7 1.0
NC B:HEM801 2.1 30.9 1.0
SG B:CYS415 2.4 30.9 1.0
C4D B:HEM801 3.0 35.9 1.0
C1D B:HEM801 3.1 35.9 1.0
C4B B:HEM801 3.1 38.9 1.0
C1B B:HEM801 3.1 40.7 1.0
C1A B:HEM801 3.1 35.0 1.0
C4A B:HEM801 3.1 29.8 1.0
C1C B:HEM801 3.1 27.7 1.0
C4C B:HEM801 3.1 30.1 1.0
CB B:CYS415 3.4 29.3 1.0
CHC B:HEM801 3.4 35.5 1.0
CHA B:HEM801 3.4 28.5 1.0
CHD B:HEM801 3.5 34.1 1.0
CHB B:HEM801 3.5 33.7 1.0
C05 B:OUP803 3.8 49.4 1.0
C04 B:OUP803 3.9 41.1 1.0
C06 B:OUP803 4.1 61.5 1.0
CA B:CYS415 4.1 25.3 1.0
C10 B:OUP803 4.2 46.3 1.0
C3D B:HEM801 4.2 39.4 1.0
C2D B:HEM801 4.3 36.5 1.0
C3B B:HEM801 4.3 39.0 1.0
C2B B:HEM801 4.3 39.5 1.0
C4A B:OUP803 4.3 54.1 1.0
C03 B:OUP803 4.3 44.9 1.0
C2A B:HEM801 4.3 42.5 1.0
C3A B:HEM801 4.3 38.7 1.0
C3C B:HEM801 4.4 27.5 1.0
C2C B:HEM801 4.4 31.2 1.0
NE1 B:TRP409 4.4 32.3 1.0
N01 B:OUP803 4.5 46.5 1.0
C02 B:OUP803 4.6 46.3 1.0
C07 B:OUP803 4.7 56.9 1.0
C09 B:OUP803 4.7 52.0 1.0
N B:GLY417 4.8 36.5 1.0
C B:CYS415 4.9 30.5 1.0
C08 B:OUP803 5.0 56.6 1.0
N B:VAL416 5.0 26.3 1.0

Reference:

M.A.Cinelli, C.T.Reidl, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target An Isoform-Specific Aspartate. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32302123
DOI: 10.1021/ACS.JMEDCHEM.9B01573
Page generated: Wed Aug 7 06:14:51 2024

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