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Iron in PDB 6pox: Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine

Enzymatic activity of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine

All present enzymatic activity of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6pox was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.15 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.716, 152.572, 108.711, 90.00, 90.89, 90.00
R / Rfree (%) 18.9 / 24.2

Other elements in 6pox:

The structure of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Gadolinium (Gd) 4 atoms
Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine (pdb code 6pox). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine, PDB code: 6pox:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6pox

Go back to Iron Binding Sites List in 6pox
Iron binding site 1 out of 4 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-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 Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:47.9
occ:1.00
 FE A:HEM501 0.0 47.9 1.0
NA A:HEM501 2.1 58.5 1.0
ND A:HEM501 2.1 61.5 1.0
NC A:HEM501 2.1 68.4 1.0
NB A:HEM501 2.1 54.4 1.0
SG A:CYS184 2.4 41.0 1.0
C1B A:HEM501 3.1 52.0 1.0
C4A A:HEM501 3.1 58.6 1.0
C1D A:HEM501 3.1 70.5 1.0
C4D A:HEM501 3.1 59.4 1.0
C1A A:HEM501 3.1 49.5 1.0
C4C A:HEM501 3.1 72.3 1.0
C4B A:HEM501 3.1 60.0 1.0
C1C A:HEM501 3.1 65.5 1.0
CB A:CYS184 3.4 42.9 1.0
CHB A:HEM501 3.5 54.6 1.0
CHD A:HEM501 3.5 73.9 1.0
CHA A:HEM501 3.5 51.8 1.0
CHC A:HEM501 3.5 63.3 1.0
C04 A:OSJ503 3.9 53.3 1.0
C05 A:OSJ503 4.0 57.1 1.0
CA A:CYS184 4.1 43.3 1.0
C11 A:OSJ503 4.2 58.4 1.0
C06 A:OSJ503 4.3 63.4 1.0
C2B A:HEM501 4.3 53.1 1.0
C2D A:HEM501 4.3 67.6 1.0
C3D A:HEM501 4.3 65.1 1.0
C3A A:HEM501 4.3 58.4 1.0
C3B A:HEM501 4.3 54.5 1.0
C03 A:OSJ503 4.3 52.9 1.0
C2A A:HEM501 4.3 62.5 1.0
C3C A:HEM501 4.4 68.9 1.0
NE1 A:TRP178 4.4 49.0 1.0
C2C A:HEM501 4.4 64.8 1.0
C10 A:OSJ503 4.4 54.8 1.0
C02 A:OSJ503 4.7 52.3 1.0
N01 A:OSJ503 4.8 54.2 1.0
C A:CYS184 4.9 44.8 1.0
N A:GLY186 4.9 51.4 1.0
N A:VAL185 4.9 42.3 1.0
C07 A:OSJ503 5.0 63.4 1.0
CD1 A:TRP178 5.0 43.4 1.0

Iron binding site 2 out of 4 in 6pox

Go back to Iron Binding Sites List in 6pox
Iron binding site 2 out of 4 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-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 Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:30.2
occ:1.00
 FE B:HEM501 0.0 30.2 1.0
NA B:HEM501 2.1 33.0 1.0
ND B:HEM501 2.1 32.0 1.0
NB B:HEM501 2.1 32.6 1.0
NC B:HEM501 2.1 33.5 1.0
SG B:CYS184 2.3 25.4 1.0
C4A B:HEM501 3.0 37.0 1.0
C1B B:HEM501 3.0 33.8 1.0
C4C B:HEM501 3.1 30.3 1.0
C1D B:HEM501 3.1 35.5 1.0
C1A B:HEM501 3.1 31.5 1.0
C4D B:HEM501 3.1 40.6 1.0
C1C B:HEM501 3.2 34.9 1.0
C4B B:HEM501 3.2 33.0 1.0
CHB B:HEM501 3.4 34.7 1.0
CB B:CYS184 3.4 28.9 1.0
CHD B:HEM501 3.4 26.6 1.0
CHA B:HEM501 3.5 32.4 1.0
CHC B:HEM501 3.6 26.4 1.0
C05 B:OSJ503 3.9 34.7 1.0
C04 B:OSJ503 3.9 41.7 1.0
CA B:CYS184 4.0 30.7 1.0
C06 B:OSJ503 4.3 32.4 1.0
C2B B:HEM501 4.3 34.5 1.0
C3A B:HEM501 4.3 37.0 1.0
C10 B:OSJ503 4.3 36.7 1.0
C03 B:OSJ503 4.3 35.1 1.0
C2A B:HEM501 4.3 40.0 1.0
C2D B:HEM501 4.3 37.3 1.0
C3D B:HEM501 4.3 38.5 1.0
NE1 B:TRP178 4.3 24.3 1.0
C11 B:OSJ503 4.3 36.7 1.0
C3C B:HEM501 4.3 38.4 1.0
C3B B:HEM501 4.4 35.4 1.0
C2C B:HEM501 4.4 34.5 1.0
C02 B:OSJ503 4.6 35.8 1.0
N01 B:OSJ503 4.6 34.9 1.0
N B:GLY186 4.8 31.5 1.0
C B:CYS184 4.8 26.4 1.0
C07 B:OSJ503 4.9 35.5 1.0
C09 B:OSJ503 4.9 38.8 1.0
N B:VAL185 4.9 37.9 1.0

Iron binding site 3 out of 4 in 6pox

Go back to Iron Binding Sites List in 6pox
Iron binding site 3 out of 4 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:42.6
occ:1.00
 FE C:HEM501 0.0 42.6 1.0
ND C:HEM501 2.1 47.6 1.0
NC C:HEM501 2.1 50.5 1.0
NA C:HEM501 2.1 50.8 1.0
NB C:HEM501 2.1 48.2 1.0
SG C:CYS184 2.3 37.1 1.0
C4D C:HEM501 3.1 47.4 1.0
C4C C:HEM501 3.1 47.0 1.0
C1C C:HEM501 3.1 58.6 1.0
C1D C:HEM501 3.1 47.0 1.0
C1A C:HEM501 3.1 49.8 1.0
C4B C:HEM501 3.1 51.1 1.0
C4A C:HEM501 3.2 50.1 1.0
C1B C:HEM501 3.2 49.9 1.0
CB C:CYS184 3.3 32.0 1.0
CHA C:HEM501 3.4 41.0 1.0
CHD C:HEM501 3.4 42.7 1.0
CHC C:HEM501 3.5 53.9 1.0
CHB C:HEM501 3.5 41.8 1.0
C04 C:OSJ503 3.9 48.5 1.0
C05 C:OSJ503 3.9 53.7 1.0
CA C:CYS184 4.1 30.1 1.0
C11 C:OSJ503 4.2 44.1 1.0
C03 C:OSJ503 4.3 47.4 1.0
C06 C:OSJ503 4.3 52.5 1.0
C3C C:HEM501 4.3 49.7 1.0
C3D C:HEM501 4.3 42.6 1.0
C2C C:HEM501 4.3 57.0 1.0
C2D C:HEM501 4.3 36.2 1.0
C10 C:OSJ503 4.3 50.8 1.0
C3A C:HEM501 4.4 55.4 1.0
C2A C:HEM501 4.4 59.0 1.0
C3B C:HEM501 4.4 48.6 1.0
C2B C:HEM501 4.4 46.1 1.0
NE1 C:TRP178 4.4 48.6 1.0
C02 C:OSJ503 4.6 47.4 1.0
N01 C:OSJ503 4.7 47.7 1.0
C C:CYS184 4.9 31.9 1.0
C07 C:OSJ503 4.9 51.9 1.0
N C:GLY186 5.0 39.4 1.0
N C:VAL185 5.0 34.2 1.0

Iron binding site 4 out of 4 in 6pox

Go back to Iron Binding Sites List in 6pox
Iron binding site 4 out of 4 in the Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Human Endothelialnitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Ethoxyphenyl)-4-Methylquinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:27.8
occ:1.00
 FE D:HEM501 0.0 27.8 1.0
NA D:HEM501 2.1 34.2 1.0
ND D:HEM501 2.1 35.4 1.0
NC D:HEM501 2.1 29.5 1.0
NB D:HEM501 2.1 34.2 1.0
SG D:CYS184 2.3 23.4 1.0
C4A D:HEM501 3.1 28.2 1.0
C1D D:HEM501 3.1 36.8 1.0
C1B D:HEM501 3.1 36.3 1.0
C4C D:HEM501 3.1 30.1 1.0
C1A D:HEM501 3.1 29.5 1.0
C4D D:HEM501 3.1 31.9 1.0
C1C D:HEM501 3.1 34.2 1.0
C4B D:HEM501 3.2 28.8 1.0
CB D:CYS184 3.2 25.9 1.0
CHB D:HEM501 3.4 24.4 1.0
CHD D:HEM501 3.4 32.6 1.0
CHA D:HEM501 3.5 27.8 1.0
CHC D:HEM501 3.5 32.5 1.0
C04 D:OSJ503 3.9 46.5 1.0
C05 D:OSJ503 4.0 45.1 1.0
CA D:CYS184 4.0 22.9 1.0
C03 D:OSJ503 4.3 41.5 1.0
C3A D:HEM501 4.3 33.1 1.0
C2A D:HEM501 4.3 36.3 1.0
C2D D:HEM501 4.3 36.6 1.0
C3C D:HEM501 4.3 37.9 1.0
C2B D:HEM501 4.3 37.0 1.0
C3D D:HEM501 4.3 33.0 1.0
C2C D:HEM501 4.3 36.5 1.0
C11 D:OSJ503 4.3 44.9 1.0
C3B D:HEM501 4.4 35.5 1.0
C06 D:OSJ503 4.4 40.1 1.0
NE1 D:TRP178 4.4 26.2 1.0
C10 D:OSJ503 4.4 44.2 1.0
C02 D:OSJ503 4.6 40.2 1.0
N01 D:OSJ503 4.7 35.5 1.0
C D:CYS184 4.7 28.2 1.0
N D:GLY186 4.7 26.6 1.0
N D:VAL185 4.9 29.8 1.0
CD1 D:TRP178 5.0 29.1 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 06:23:19 2024

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