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Iron in PDB 6poz: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine

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

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

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine, PDB code: 6poz 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) 48.95 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.109, 153.259, 109.187, 90.00, 90.84, 90.00
R / Rfree (%) 19.1 / 25.1

Other elements in 6poz:

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

Iron binding site 1 out of 4 in 6poz

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Iron binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Isopropoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:50.0
occ:1.00
 FE A:HEM501 0.0 50.0 1.0
NC A:HEM501 2.1 65.0 1.0
ND A:HEM501 2.1 60.6 1.0
NA A:HEM501 2.1 56.8 1.0
NB A:HEM501 2.1 56.1 1.0
SG A:CYS184 2.3 45.2 1.0
C1D A:HEM501 3.0 68.9 1.0
C4A A:HEM501 3.0 53.3 1.0
C1B A:HEM501 3.0 56.7 1.0
C4C A:HEM501 3.0 68.6 1.0
C1C A:HEM501 3.1 65.9 1.0
C4B A:HEM501 3.1 62.2 1.0
C1A A:HEM501 3.2 51.0 1.0
C4D A:HEM501 3.2 65.0 1.0
CB A:CYS184 3.3 37.8 1.0
CHD A:HEM501 3.4 69.4 1.0
CHB A:HEM501 3.4 50.0 1.0
CHC A:HEM501 3.5 60.9 1.0
CHA A:HEM501 3.6 50.4 1.0
C04 A:OSD503 3.7 58.2 1.0
C05 A:OSD503 3.9 66.5 1.0
C11 A:OSD503 3.9 59.5 1.0
C03 A:OSD503 4.0 49.0 1.0
CA A:CYS184 4.1 37.9 1.0
C2B A:HEM501 4.3 60.8 1.0
C06 A:OSD503 4.3 68.5 1.0
C3A A:HEM501 4.3 47.7 1.0
C2D A:HEM501 4.3 66.8 1.0
C3C A:HEM501 4.3 68.6 1.0
C3B A:HEM501 4.3 62.1 1.0
C2C A:HEM501 4.3 72.2 1.0
C2A A:HEM501 4.3 56.0 1.0
C10 A:OSD503 4.4 63.8 1.0
C3D A:HEM501 4.4 70.2 1.0
C02 A:OSD503 4.5 53.6 1.0
NE1 A:TRP178 4.5 47.2 1.0
N01 A:OSD503 4.6 51.2 1.0
C A:CYS184 4.8 45.8 1.0
N A:GLY186 4.9 43.5 1.0
N A:VAL185 5.0 40.8 1.0

Iron binding site 2 out of 4 in 6poz

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Iron binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Isopropoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:35.3
occ:1.00
 FE B:HEM501 0.0 35.3 1.0
NB B:HEM501 2.0 39.9 1.0
ND B:HEM501 2.1 42.6 1.0
NC B:HEM501 2.1 40.3 1.0
NA B:HEM501 2.1 33.0 1.0
SG B:CYS184 2.3 28.7 1.0
C1B B:HEM501 3.0 37.8 1.0
C4B B:HEM501 3.1 39.5 1.0
C4A B:HEM501 3.1 37.6 1.0
C1C B:HEM501 3.1 45.2 1.0
C4D B:HEM501 3.1 43.2 1.0
C4C B:HEM501 3.1 40.0 1.0
C1D B:HEM501 3.1 44.4 1.0
C1A B:HEM501 3.1 36.8 1.0
CB B:CYS184 3.3 28.2 1.0
CHB B:HEM501 3.4 29.6 1.0
CHC B:HEM501 3.5 34.0 1.0
CHD B:HEM501 3.5 35.0 1.0
CHA B:HEM501 3.5 27.5 1.0
C04 B:OSD502 3.8 44.3 1.0
C05 B:OSD502 3.9 37.1 1.0
CA B:CYS184 4.0 37.2 1.0
C11 B:OSD502 4.2 40.4 1.0
C06 B:OSD502 4.2 38.9 1.0
C03 B:OSD502 4.2 35.3 1.0
C2B B:HEM501 4.2 42.2 1.0
C3B B:HEM501 4.3 36.3 1.0
C3D B:HEM501 4.3 39.9 1.0
C2C B:HEM501 4.3 44.9 1.0
C3C B:HEM501 4.3 48.4 1.0
C2D B:HEM501 4.3 47.6 1.0
C3A B:HEM501 4.3 35.3 1.0
NE1 B:TRP178 4.3 40.6 1.0
C2A B:HEM501 4.3 39.7 1.0
C10 B:OSD502 4.3 32.2 1.0
C02 B:OSD502 4.6 30.6 1.0
N01 B:OSD502 4.7 28.9 1.0
C B:CYS184 4.8 41.6 1.0
N B:GLY186 4.9 41.7 1.0
C07 B:OSD502 4.9 36.8 1.0
N B:VAL185 4.9 37.7 1.0

Iron binding site 3 out of 4 in 6poz

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Iron binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Isopropoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:41.1
occ:1.00
 FE C:HEM501 0.0 41.1 1.0
ND C:HEM501 2.1 46.0 1.0
NC C:HEM501 2.1 48.8 1.0
NA C:HEM501 2.1 48.1 1.0
NB C:HEM501 2.2 47.0 1.0
SG C:CYS184 2.3 40.1 1.0
C1C C:HEM501 3.1 50.2 1.0
C4D C:HEM501 3.1 52.1 1.0
C1D C:HEM501 3.1 53.8 1.0
C4B C:HEM501 3.1 45.8 1.0
C1A C:HEM501 3.1 47.3 1.0
C4C C:HEM501 3.1 50.6 1.0
C4A C:HEM501 3.2 50.4 1.0
C1B C:HEM501 3.2 48.1 1.0
CB C:CYS184 3.2 31.8 1.0
CHC C:HEM501 3.4 48.9 1.0
CHA C:HEM501 3.4 40.9 1.0
CHD C:HEM501 3.5 56.5 1.0
CHB C:HEM501 3.6 45.6 1.0
C04 C:OSD503 4.0 49.9 1.0
CA C:CYS184 4.0 36.6 1.0
C05 C:OSD503 4.1 45.5 1.0
C03 C:OSD503 4.2 45.6 1.0
C2D C:HEM501 4.3 52.0 1.0
C3D C:HEM501 4.3 48.4 1.0
C2C C:HEM501 4.3 54.9 1.0
C3B C:HEM501 4.3 46.7 1.0
C11 C:OSD503 4.3 51.6 1.0
C3C C:HEM501 4.3 53.1 1.0
C2A C:HEM501 4.3 57.8 1.0
C3A C:HEM501 4.4 53.5 1.0
C2B C:HEM501 4.4 50.8 1.0
NE1 C:TRP178 4.4 45.9 1.0
C10 C:OSD503 4.4 40.0 1.0
C06 C:OSD503 4.5 59.6 1.0
C02 C:OSD503 4.5 47.2 1.0
N01 C:OSD503 4.6 40.8 1.0
N C:GLY186 4.7 34.6 1.0
C C:CYS184 4.8 35.3 1.0
N C:VAL185 4.9 43.2 1.0
CD1 C:TRP178 5.0 48.3 1.0

Iron binding site 4 out of 4 in 6poz

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Iron binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Isopropoxyphenyl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-Isopropoxyphenyl)-4-Methylquinolin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:34.2
occ:1.00
 FE D:HEM501 0.0 34.2 1.0
NA D:HEM501 2.0 41.1 1.0
ND D:HEM501 2.0 38.4 1.0
NB D:HEM501 2.1 46.2 1.0
NC D:HEM501 2.1 38.9 1.0
SG D:CYS184 2.3 30.3 1.0
C4A D:HEM501 3.0 40.0 1.0
C1D D:HEM501 3.0 45.1 1.0
C4D D:HEM501 3.1 43.3 1.0
C1B D:HEM501 3.1 45.4 1.0
C1A D:HEM501 3.1 38.8 1.0
C4C D:HEM501 3.1 39.3 1.0
C4B D:HEM501 3.1 41.7 1.0
C1C D:HEM501 3.2 38.0 1.0
CB D:CYS184 3.3 27.6 1.0
CHB D:HEM501 3.4 30.5 1.0
CHD D:HEM501 3.4 30.7 1.0
CHA D:HEM501 3.5 39.6 1.0
CHC D:HEM501 3.5 40.0 1.0
C04 D:OSD502 3.9 39.3 1.0
C05 D:OSD502 3.9 36.2 1.0
CA D:CYS184 4.1 26.3 1.0
C11 D:OSD502 4.2 41.2 1.0
C3D D:HEM501 4.2 44.1 1.0
C3A D:HEM501 4.2 44.7 1.0
C03 D:OSD502 4.2 33.1 1.0
C2D D:HEM501 4.2 43.0 1.0
C2A D:HEM501 4.3 39.0 1.0
C06 D:OSD502 4.3 40.3 1.0
C2B D:HEM501 4.3 37.7 1.0
C3B D:HEM501 4.3 36.8 1.0
C10 D:OSD502 4.4 31.9 1.0
C3C D:HEM501 4.4 49.9 1.0
C2C D:HEM501 4.4 37.9 1.0
NE1 D:TRP178 4.5 43.3 1.0
C02 D:OSD502 4.6 28.4 1.0
N01 D:OSD502 4.7 31.2 1.0
N D:GLY186 4.8 40.5 1.0
C D:CYS184 4.8 26.9 1.0
N D:VAL185 4.9 30.2 1.0
C07 D:OSD502 5.0 37.5 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 06:23:34 2024

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