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

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

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy