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Iron in PDB 6pp2: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile, PDB code: 6pp2 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) 89.23 / 2.02
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.539, 154.889, 109.180, 90.00, 90.80, 90.00
R / Rfree (%) 19.9 / 24.6

Other elements in 6pp2:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Gadolinium (Gd) 2 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 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile (pdb code 6pp2). 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 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile, PDB code: 6pp2:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6pp2

Go back to Iron Binding Sites List in 6pp2
Iron binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile


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 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:41.8
occ:1.00
 FE A:HEM501 0.0 41.8 1.0
ND A:HEM501 2.0 45.6 1.0
NB A:HEM501 2.1 39.6 1.0
NA A:HEM501 2.1 45.7 1.0
NC A:HEM501 2.1 47.2 1.0
SG A:CYS184 2.4 34.0 1.0
C4D A:HEM501 3.0 46.6 1.0
C1D A:HEM501 3.0 46.6 1.0
C1A A:HEM501 3.1 47.9 1.0
C4B A:HEM501 3.1 39.3 1.0
C1B A:HEM501 3.1 37.4 1.0
C4C A:HEM501 3.1 51.5 1.0
C4A A:HEM501 3.1 41.2 1.0
C1C A:HEM501 3.1 37.8 1.0
CB A:CYS184 3.3 37.5 1.0
CHA A:HEM501 3.4 44.5 1.0
CHD A:HEM501 3.4 47.4 1.0
CHC A:HEM501 3.4 34.2 1.0
CHB A:HEM501 3.5 38.8 1.0
C04 A:OUM503 3.6 71.8 1.0
C11 A:OUM503 3.7 70.6 1.0
C05 A:OUM503 3.8 74.8 1.0
C06 A:OUM503 4.0 72.8 1.0
CA A:CYS184 4.1 38.1 1.0
C03 A:OUM503 4.2 73.1 1.0
C3D A:HEM501 4.2 52.5 1.0
C2D A:HEM501 4.2 49.5 1.0
C2B A:HEM501 4.3 38.2 1.0
C3B A:HEM501 4.3 41.9 1.0
C2A A:HEM501 4.3 48.7 1.0
C3A A:HEM501 4.3 40.3 1.0
C3C A:HEM501 4.3 47.1 1.0
C2C A:HEM501 4.3 45.5 1.0
C10 A:OUM503 4.4 76.0 1.0
NE1 A:TRP178 4.5 40.4 1.0
C02 A:OUM503 4.8 74.8 1.0
C07 A:OUM503 4.8 69.8 1.0
N01 A:OUM503 4.9 79.7 1.0
C A:CYS184 4.9 33.2 1.0
N A:GLY186 5.0 43.0 1.0

Iron binding site 2 out of 4 in 6pp2

Go back to Iron Binding Sites List in 6pp2
Iron binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile


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 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:25.5
occ:1.00
 FE B:HEM501 0.0 25.5 1.0
ND B:HEM501 2.0 23.7 1.0
NA B:HEM501 2.0 27.5 1.0
NC B:HEM501 2.1 21.9 1.0
NB B:HEM501 2.2 24.5 1.0
SG B:CYS184 2.4 20.4 1.0
C1D B:HEM501 3.0 23.5 1.0
C4D B:HEM501 3.0 28.7 1.0
C1A B:HEM501 3.0 20.5 1.0
C4C B:HEM501 3.1 17.5 1.0
C4A B:HEM501 3.1 23.5 1.0
C1B B:HEM501 3.1 25.8 1.0
C1C B:HEM501 3.2 20.8 1.0
C4B B:HEM501 3.2 26.3 1.0
CB B:CYS184 3.3 17.7 1.0
CHD B:HEM501 3.3 17.4 1.0
CHA B:HEM501 3.4 20.3 1.0
CHB B:HEM501 3.4 22.5 1.0
CHC B:HEM501 3.6 24.9 1.0
C04 B:OUM503 3.7 49.6 1.0
C11 B:OUM503 3.8 53.5 1.0
C05 B:OUM503 4.0 57.5 1.0
CA B:CYS184 4.0 24.1 1.0
C03 B:OUM503 4.1 46.0 1.0
C3D B:HEM501 4.2 26.7 1.0
C2D B:HEM501 4.2 30.0 1.0
C2A B:HEM501 4.2 27.9 1.0
C3A B:HEM501 4.3 27.8 1.0
C06 B:OUM503 4.3 63.0 1.0
C3C B:HEM501 4.3 19.5 1.0
NE1 B:TRP178 4.4 17.9 1.0
C2B B:HEM501 4.4 27.6 1.0
C2C B:HEM501 4.4 24.8 1.0
C3B B:HEM501 4.4 20.4 1.0
C10 B:OUM503 4.6 65.4 1.0
C02 B:OUM503 4.7 53.1 1.0
N B:GLY186 4.8 25.5 1.0
C B:CYS184 4.8 26.6 1.0
N01 B:OUM503 4.9 62.4 1.0
N B:VAL185 5.0 26.9 1.0

Iron binding site 3 out of 4 in 6pp2

Go back to Iron Binding Sites List in 6pp2
Iron binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile


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 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:34.5
occ:1.00
 FE C:HEM501 0.0 34.5 1.0
ND C:HEM501 2.0 34.7 1.0
NA C:HEM501 2.1 38.0 1.0
NC C:HEM501 2.1 44.4 1.0
NB C:HEM501 2.1 36.4 1.0
SG C:CYS184 2.3 34.2 1.0
C4D C:HEM501 3.0 34.0 1.0
C1A C:HEM501 3.0 33.0 1.0
C1D C:HEM501 3.1 37.7 1.0
C1C C:HEM501 3.1 48.6 1.0
C4B C:HEM501 3.1 38.6 1.0
C4A C:HEM501 3.1 40.3 1.0
C4C C:HEM501 3.2 42.9 1.0
C1B C:HEM501 3.2 40.8 1.0
CB C:CYS184 3.2 29.3 1.0
CHA C:HEM501 3.3 27.9 1.0
CHC C:HEM501 3.4 42.5 1.0
CHD C:HEM501 3.5 36.2 1.0
CHB C:HEM501 3.5 41.8 1.0
C04 C:OUM503 3.7 84.7 1.0
C11 C:OUM503 3.9 87.9 1.0
C05 C:OUM503 4.0 82.5 1.0
CA C:CYS184 4.0 25.6 1.0
C03 C:OUM503 4.1 83.5 1.0
C3D C:HEM501 4.2 43.0 1.0
C2D C:HEM501 4.3 26.9 1.0
C2A C:HEM501 4.3 37.1 1.0
C06 C:OUM503 4.3 78.5 1.0
C3A C:HEM501 4.3 37.3 1.0
C2C C:HEM501 4.3 47.5 1.0
C3B C:HEM501 4.4 35.9 1.0
C2B C:HEM501 4.4 35.4 1.0
C3C C:HEM501 4.4 42.1 1.0
NE1 C:TRP178 4.5 37.0 1.0
C10 C:OUM503 4.5 84.8 1.0
C02 C:OUM503 4.6 82.8 1.0
N01 C:OUM503 4.8 84.0 1.0
C C:CYS184 4.8 28.7 1.0
N C:GLY186 4.9 33.3 1.0
N C:VAL185 5.0 24.6 1.0

Iron binding site 4 out of 4 in 6pp2

Go back to Iron Binding Sites List in 6pp2
Iron binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile


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 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:22.4
occ:1.00
 FE D:HEM501 0.0 22.4 1.0
NB D:HEM501 2.1 24.2 1.0
NA D:HEM501 2.1 24.8 1.0
ND D:HEM501 2.1 21.1 1.0
NC D:HEM501 2.1 15.8 1.0
SG D:CYS184 2.3 22.7 1.0
C1B D:HEM501 3.0 30.5 1.0
C4A D:HEM501 3.0 27.8 1.0
C1D D:HEM501 3.1 23.5 1.0
C4C D:HEM501 3.1 17.6 1.0
C1A D:HEM501 3.1 24.4 1.0
C4D D:HEM501 3.1 26.0 1.0
C4B D:HEM501 3.1 27.9 1.0
C1C D:HEM501 3.2 18.2 1.0
CB D:CYS184 3.3 18.5 1.0
CHB D:HEM501 3.4 22.4 1.0
CHD D:HEM501 3.4 20.7 1.0
CHA D:HEM501 3.5 16.4 1.0
CHC D:HEM501 3.5 20.9 1.0
C04 D:OUM503 3.8 54.6 1.0
C05 D:OUM503 3.9 59.5 1.0
C11 D:OUM503 3.9 55.9 1.0
CA D:CYS184 4.1 24.8 1.0
C03 D:OUM503 4.2 50.9 1.0
C06 D:OUM503 4.2 64.3 1.0
C2B D:HEM501 4.3 27.4 1.0
C3A D:HEM501 4.3 28.6 1.0
C2D D:HEM501 4.3 21.2 1.0
C2A D:HEM501 4.3 31.0 1.0
C3D D:HEM501 4.3 20.2 1.0
C3B D:HEM501 4.3 23.1 1.0
C3C D:HEM501 4.4 18.5 1.0
C2C D:HEM501 4.4 15.8 1.0
NE1 D:TRP178 4.4 17.9 1.0
C10 D:OUM503 4.5 62.0 1.0
C02 D:OUM503 4.7 54.5 1.0
C D:CYS184 4.8 21.9 1.0
N D:GLY186 4.8 18.4 1.0
N01 D:OUM503 4.9 61.5 1.0
N D:VAL185 4.9 16.2 1.0
C07 D:OUM503 5.0 65.5 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 06:24:11 2024

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