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Iron in PDB 6pn6: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)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-(Pyridin-3-Ylmethoxy)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-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pn6 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) 39.02 / 1.84
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.553, 111.173, 164.337, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 24.8

Other elements in 6pn6:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3-Ylmethoxy)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-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine (pdb code 6pn6). 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-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pn6:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6pn6

Go back to Iron Binding Sites List in 6pn6
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-(Pyridin-3-Ylmethoxy)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-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:50.0
occ:1.00
 FE A:HEM801 0.0 50.0 1.0
ND A:HEM801 2.0 48.8 1.0
NB A:HEM801 2.1 49.1 1.0
NC A:HEM801 2.1 49.0 1.0
NA A:HEM801 2.2 46.7 1.0
SG A:CYS415 2.3 52.2 1.0
C1D A:HEM801 2.9 51.0 1.0
C4D A:HEM801 3.1 53.3 1.0
C4C A:HEM801 3.1 51.7 1.0
C1B A:HEM801 3.1 53.4 1.0
C4B A:HEM801 3.1 57.8 1.0
C1C A:HEM801 3.2 48.9 1.0
C4A A:HEM801 3.2 51.5 1.0
C1A A:HEM801 3.2 55.5 1.0
CHD A:HEM801 3.3 49.5 1.0
CB A:CYS415 3.4 41.5 1.0
CHB A:HEM801 3.5 53.1 1.0
CHC A:HEM801 3.5 58.6 1.0
CHA A:HEM801 3.5 50.3 1.0
C04 A:OUS803 3.8 63.6 1.0
C05 A:OUS803 3.9 65.2 1.0
C03 A:OUS803 4.1 59.3 1.0
CA A:CYS415 4.2 43.4 1.0
C11 A:OUS803 4.2 74.2 1.0
C2D A:HEM801 4.2 59.4 1.0
C3D A:HEM801 4.2 56.5 1.0
C2B A:HEM801 4.3 56.1 1.0
C3B A:HEM801 4.3 59.7 1.0
C06 A:OUS803 4.3 67.8 1.0
C3C A:HEM801 4.3 48.9 1.0
C10 A:OUS803 4.3 63.6 1.0
C2C A:HEM801 4.4 55.1 1.0
C3A A:HEM801 4.4 48.7 1.0
C2A A:HEM801 4.4 54.5 1.0
NE1 A:TRP409 4.5 57.1 1.0
C02 A:OUS803 4.5 58.6 1.0
N01 A:OUS803 4.6 60.1 1.0
N A:GLY417 4.9 52.0 1.0
C A:CYS415 4.9 51.2 1.0
N A:VAL416 4.9 55.5 1.0

Iron binding site 2 out of 2 in 6pn6

Go back to Iron Binding Sites List in 6pn6
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-(Pyridin-3-Ylmethoxy)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-(Pyridin-3-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:50.3
occ:1.00
 FE B:HEM801 0.0 50.3 1.0
ND B:HEM801 2.0 49.5 1.0
NA B:HEM801 2.1 50.5 1.0
NB B:HEM801 2.1 51.8 1.0
NC B:HEM801 2.1 58.2 1.0
SG B:CYS415 2.4 47.9 1.0
C4D B:HEM801 3.0 52.1 1.0
C1D B:HEM801 3.0 52.0 1.0
C1A B:HEM801 3.1 53.4 1.0
C4A B:HEM801 3.1 46.7 1.0
C4B B:HEM801 3.1 52.1 1.0
C1C B:HEM801 3.1 48.8 1.0
C4C B:HEM801 3.1 47.8 1.0
C1B B:HEM801 3.1 54.2 1.0
CB B:CYS415 3.4 44.1 1.0
CHA B:HEM801 3.4 53.3 1.0
CHC B:HEM801 3.5 50.8 1.0
CHD B:HEM801 3.5 53.2 1.0
CHB B:HEM801 3.5 54.0 1.0
C04 B:OUS803 3.8 56.8 1.0
C05 B:OUS803 3.8 57.5 1.0
CA B:CYS415 4.1 41.7 1.0
C03 B:OUS803 4.2 57.6 1.0
C10 B:OUS803 4.2 58.9 1.0
C3D B:HEM801 4.2 56.5 1.0
C06 B:OUS803 4.2 64.4 1.0
C2D B:HEM801 4.2 50.7 1.0
C11 B:OUS803 4.2 54.6 1.0
C3A B:HEM801 4.3 58.8 1.0
C2A B:HEM801 4.3 62.4 1.0
C2B B:HEM801 4.3 54.5 1.0
C3B B:HEM801 4.3 54.1 1.0
C3C B:HEM801 4.3 49.5 1.0
C2C B:HEM801 4.3 52.1 1.0
C02 B:OUS803 4.5 53.4 1.0
N01 B:OUS803 4.5 52.8 1.0
NE1 B:TRP409 4.5 49.0 1.0
C B:CYS415 4.8 40.9 1.0
N B:GLY417 4.8 58.7 1.0
C09 B:OUS803 4.8 53.4 1.0
C07 B:OUS803 4.9 63.7 1.0
N B:VAL416 4.9 47.0 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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