Atomistry » Iron » PDB 6pn1-6ppr » 6pp2
Atomistry »
  Iron »
    PDB 6pn1-6ppr »
      6pp2 »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy