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

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(2-Aminoethyl)Phenyl)-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-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pov 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) 39.21 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.824, 152.959, 108.988, 90.00, 90.80, 90.00
R / Rfree (%) 19.5 / 24.7

Other elements in 6pov:

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

Gadolinium (Gd) 4 atoms
Zinc (Zn) 2 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-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine (pdb code 6pov). 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-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pov:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6pov

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

b:43.0
occ:1.00
 FE A:HEM501 0.0 43.0 1.0
ND A:HEM501 2.0 50.2 1.0
NC A:HEM501 2.1 58.7 1.0
NA A:HEM501 2.1 54.2 1.0
NB A:HEM501 2.2 47.1 1.0
SG A:CYS184 2.3 41.1 1.0
C4D A:HEM501 3.0 54.0 1.0
C1A A:HEM501 3.1 47.8 1.0
C1D A:HEM501 3.1 55.9 1.0
C1C A:HEM501 3.1 57.5 1.0
C4B A:HEM501 3.1 53.8 1.0
C4C A:HEM501 3.1 54.1 1.0
C4A A:HEM501 3.1 44.2 1.0
C1B A:HEM501 3.2 51.5 1.0
CB A:CYS184 3.2 47.4 1.0
CHA A:HEM501 3.4 46.0 1.0
CHC A:HEM501 3.5 47.5 1.0
CHD A:HEM501 3.5 48.0 1.0
CHB A:HEM501 3.5 42.2 1.0
C04 A:OUG503 3.8 71.8 1.0
CA A:CYS184 4.0 39.0 1.0
C11 A:OUG503 4.0 75.2 1.0
C03 A:OUG503 4.1 70.1 1.0
C05 A:OUG503 4.2 68.9 1.0
C3D A:HEM501 4.2 50.9 1.0
C2D A:HEM501 4.3 40.6 1.0
C2A A:HEM501 4.3 63.7 1.0
C3B A:HEM501 4.3 54.1 1.0
C3A A:HEM501 4.3 55.7 1.0
C2B A:HEM501 4.3 45.8 1.0
C2C A:HEM501 4.4 57.0 1.0
C3C A:HEM501 4.4 53.7 1.0
NE1 A:TRP178 4.4 51.5 1.0
C02 A:OUG503 4.6 70.0 1.0
C06 A:OUG503 4.7 71.1 1.0
C10 A:OUG503 4.7 68.6 1.0
C A:CYS184 4.8 36.6 1.0
N A:GLY186 4.8 42.4 1.0
N01 A:OUG503 4.9 69.8 1.0
CD1 A:TRP178 5.0 48.6 1.0
N A:VAL185 5.0 38.5 1.0

Iron binding site 2 out of 4 in 6pov

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

b:33.6
occ:1.00
 FE B:HEM501 0.0 33.6 1.0
ND B:HEM501 2.0 40.4 1.0
NA B:HEM501 2.1 35.4 1.0
NB B:HEM501 2.1 33.0 1.0
NC B:HEM501 2.1 33.9 1.0
SG B:CYS184 2.2 25.9 1.0
C1D B:HEM501 3.0 41.2 1.0
C4A B:HEM501 3.1 34.3 1.0
C4D B:HEM501 3.1 46.9 1.0
C1B B:HEM501 3.1 39.6 1.0
C1A B:HEM501 3.1 37.0 1.0
C4C B:HEM501 3.1 35.3 1.0
C1C B:HEM501 3.2 40.8 1.0
C4B B:HEM501 3.2 37.4 1.0
CB B:CYS184 3.3 27.7 1.0
CHD B:HEM501 3.4 33.7 1.0
CHB B:HEM501 3.4 30.4 1.0
CHA B:HEM501 3.5 37.8 1.0
CHC B:HEM501 3.6 35.2 1.0
C04 B:OUG503 3.8 62.2 1.0
C05 B:OUG503 4.0 60.9 1.0
C11 B:OUG503 4.0 70.7 1.0
CA B:CYS184 4.1 29.6 1.0
C03 B:OUG503 4.2 52.0 1.0
C2D B:HEM501 4.2 40.5 1.0
C3D B:HEM501 4.3 40.8 1.0
C3A B:HEM501 4.3 42.5 1.0
C06 B:OUG503 4.3 57.9 1.0
C2A B:HEM501 4.3 43.1 1.0
C2B B:HEM501 4.3 44.7 1.0
C3C B:HEM501 4.4 42.5 1.0
NE1 B:TRP178 4.4 39.0 1.0
C3B B:HEM501 4.4 42.3 1.0
C2C B:HEM501 4.4 42.5 1.0
C10 B:OUG503 4.5 54.6 1.0
C02 B:OUG503 4.7 50.5 1.0
C B:CYS184 4.8 32.6 1.0
N B:GLY186 4.8 36.3 1.0
N01 B:OUG503 4.8 49.3 1.0
N B:VAL185 4.9 30.9 1.0
CD1 B:TRP178 5.0 40.5 1.0

Iron binding site 3 out of 4 in 6pov

Go back to Iron Binding Sites List in 6pov
Iron binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(2-Aminoethyl)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 3 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe502

b:49.1
occ:1.00
 FE C:HEM502 0.0 49.1 1.0
NC C:HEM502 2.1 68.5 1.0
NA C:HEM502 2.1 50.8 1.0
ND C:HEM502 2.1 60.6 1.0
NB C:HEM502 2.1 54.7 1.0
SG C:CYS184 2.3 46.3 1.0
C4C C:HEM502 3.1 76.9 1.0
C4A C:HEM502 3.1 54.2 1.0
C1D C:HEM502 3.1 67.9 1.0
C1C C:HEM502 3.1 68.0 1.0
C1B C:HEM502 3.1 57.6 1.0
C1A C:HEM502 3.1 56.2 1.0
C4B C:HEM502 3.1 63.7 1.0
C4D C:HEM502 3.1 65.6 1.0
CHD C:HEM502 3.4 74.3 1.0
CB C:CYS184 3.4 49.0 1.0
CHB C:HEM502 3.5 61.6 1.0
CHC C:HEM502 3.5 64.8 1.0
CHA C:HEM502 3.5 61.7 1.0
C04 C:OUG504 3.8 56.8 1.0
C05 C:OUG504 4.0 66.6 1.0
C11 C:OUG504 4.0 57.1 1.0
CA C:CYS184 4.1 46.6 1.0
C03 C:OUG504 4.2 59.4 1.0
C06 C:OUG504 4.3 76.0 1.0
C3C C:HEM502 4.3 76.0 1.0
C2B C:HEM502 4.3 58.5 1.0
C3A C:HEM502 4.3 55.8 1.0
C2C C:HEM502 4.3 75.2 1.0
C3B C:HEM502 4.3 61.5 1.0
C2A C:HEM502 4.3 64.5 1.0
C2D C:HEM502 4.3 61.5 1.0
C3D C:HEM502 4.4 69.7 1.0
NE1 C:TRP178 4.5 50.1 1.0
C10 C:OUG504 4.5 67.1 1.0
C02 C:OUG504 4.7 53.5 1.0
N C:GLY186 4.8 43.0 1.0
N01 C:OUG504 4.9 63.9 1.0
C C:CYS184 4.9 45.6 1.0
N C:VAL185 5.0 49.2 1.0

Iron binding site 4 out of 4 in 6pov

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

b:33.4
occ:1.00
 FE D:HEM501 0.0 33.4 1.0
NA D:HEM501 2.1 40.8 1.0
ND D:HEM501 2.1 39.8 1.0
NB D:HEM501 2.1 38.9 1.0
NC D:HEM501 2.1 34.5 1.0
SG D:CYS184 2.3 28.4 1.0
C1B D:HEM501 3.1 41.9 1.0
C4D D:HEM501 3.1 48.0 1.0
C4A D:HEM501 3.1 42.8 1.0
C1D D:HEM501 3.1 39.5 1.0
C1A D:HEM501 3.1 37.5 1.0
C4C D:HEM501 3.1 39.8 1.0
C1C D:HEM501 3.1 45.0 1.0
C4B D:HEM501 3.2 41.6 1.0
CB D:CYS184 3.4 35.3 1.0
CHB D:HEM501 3.4 37.4 1.0
CHA D:HEM501 3.5 34.0 1.0
CHD D:HEM501 3.5 34.5 1.0
CHC D:HEM501 3.5 34.4 1.0
C04 D:OUG503 3.8 57.1 1.0
C11 D:OUG503 4.0 53.4 1.0
C03 D:OUG503 4.0 49.1 1.0
CA D:CYS184 4.1 42.4 1.0
C05 D:OUG503 4.1 56.2 1.0
C3D D:HEM501 4.3 43.6 1.0
C2D D:HEM501 4.3 39.8 1.0
C2B D:HEM501 4.3 43.7 1.0
C3A D:HEM501 4.3 42.6 1.0
C2A D:HEM501 4.3 44.2 1.0
NE1 D:TRP178 4.3 35.4 1.0
C3B D:HEM501 4.3 40.3 1.0
C3C D:HEM501 4.4 43.5 1.0
C2C D:HEM501 4.4 37.7 1.0
C02 D:OUG503 4.5 44.8 1.0
C06 D:OUG503 4.6 54.6 1.0
C10 D:OUG503 4.6 57.3 1.0
N D:GLY186 4.8 37.1 1.0
N01 D:OUG503 4.8 54.0 1.0
C D:CYS184 4.8 32.8 1.0
N D:VAL185 4.9 36.5 1.0
CD1 D:TRP178 5.0 34.0 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 06:22:43 2024

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