Atomistry » Gadolinium » PDB 4n5r-6p4z » 6av6
Atomistry »
  Gadolinium »
    PDB 4n5r-6p4z »
      6av6 »

Gadolinium in PDB 6av6: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6av6 was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.13 / 2.08
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.643, 152.780, 108.882, 90.00, 90.78, 90.00
R / Rfree (%) 19.4 / 23.9

Other elements in 6av6:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms
Chlorine (Cl) 4 atoms

Gadolinium Binding Sites:

The binding sites of Gadolinium atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine (pdb code 6av6). This binding sites where shown within 5.0 Angstroms radius around Gadolinium atom.
In total 4 binding sites of Gadolinium where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine, PDB code: 6av6:
Jump to Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 6av6

Go back to Gadolinium Binding Sites List in 6av6
Gadolinium binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 1 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Gd508

b:0.8
occ:1.00
 O3 A:BTB503 2.7 0.4 1.0
O8 A:BTB503 2.7 0.2 1.0
O4 A:BTB503 2.7 62.9 1.0
O A:HOH644 2.8 0.1 1.0
O6 A:BTB503 2.8 94.0 1.0
N A:BTB503 2.9 91.5 1.0
C3 A:BTB503 2.9 99.3 1.0
O A:HOH601 2.9 56.9 1.0
C2 A:BTB503 3.2 89.5 1.0
C4 A:BTB503 3.5 68.9 1.0
C5 A:BTB503 3.6 87.6 1.0
C6 A:BTB503 3.7 87.0 1.0
C8 A:BTB503 3.9 97.9 1.0
C7 A:BTB503 4.0 92.8 1.0
OD1 A:ASP384 4.6 80.5 1.0
OD2 A:ASP384 4.7 89.8 1.0
C1 A:BTB503 4.7 90.4 1.0

Gadolinium binding site 2 out of 4 in 6av6

Go back to Gadolinium Binding Sites List in 6av6
Gadolinium binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 2 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Gd508

b:53.2
occ:1.00
 O B:HOH674 2.6 63.0 1.0
O B:THR319 2.6 58.2 1.0
O3 B:BTB505 2.6 66.8 1.0
O4 B:BTB505 2.7 67.7 1.0
OE1 B:GLU321 2.7 67.2 1.0
O6 B:BTB505 2.7 72.6 1.0
N B:BTB505 2.7 55.5 1.0
O C:HOH603 2.8 44.5 1.0
O8 B:BTB505 2.8 64.6 1.0
C8 B:BTB505 2.8 40.3 1.0
C7 B:BTB505 3.3 46.9 1.0
C6 B:BTB505 3.4 64.6 1.0
C2 B:BTB505 3.4 72.5 1.0
C4 B:BTB505 3.5 73.1 1.0
C3 B:BTB505 3.6 71.6 1.0
CD B:GLU321 3.6 64.3 1.0
C5 B:BTB505 3.6 56.9 1.0
C B:THR319 3.7 62.2 1.0
OE2 B:GLU321 3.7 62.1 1.0
CA B:THR319 4.3 47.7 1.0
CB B:THR319 4.6 45.0 1.0
OD1 C:ASP378 4.6 70.7 1.0
N B:LEU320 4.6 56.4 1.0
CA B:LEU320 4.7 43.7 1.0
N B:GLU321 4.7 42.5 1.0
OD2 C:ASP378 4.7 63.6 1.0
C1 B:BTB505 4.9 87.0 1.0

Gadolinium binding site 3 out of 4 in 6av6

Go back to Gadolinium Binding Sites List in 6av6
Gadolinium binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 3 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Gd508

b:0.7
occ:1.00
 O3 B:BTB509 2.6 35.2 1.0
O B:HOH678 2.7 96.9 1.0
O6 B:BTB509 2.8 0.7 1.0
O B:HOH707 2.8 81.3 1.0
O4 B:BTB509 2.8 83.1 1.0
N B:BTB509 2.9 93.1 1.0
C6 B:BTB509 3.1 98.3 1.0
O8 B:BTB509 3.2 78.7 1.0
C3 B:BTB509 3.5 53.9 1.0
C8 B:BTB509 3.6 85.8 1.0
C2 B:BTB509 3.6 79.9 1.0
C5 B:BTB509 3.6 96.3 1.0
C4 B:BTB509 3.8 75.6 1.0
C7 B:BTB509 3.8 91.3 1.0
OD1 C:ASP384 4.2 85.3 1.0
OD2 C:ASP384 4.5 96.9 1.0
OD1 B:ASP378 4.8 0.1 1.0
CG C:ASP384 4.8 77.9 1.0

Gadolinium binding site 4 out of 4 in 6av6

Go back to Gadolinium Binding Sites List in 6av6
Gadolinium binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Gadolinium with other atoms in the Gd binding site number 4 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(3-(Methylamino)Propyl)Phenethyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Gd506

b:57.8
occ:1.00
 OE1 D:GLU321 2.6 80.4 1.0
O D:THR319 2.6 34.9 1.0
OE2 D:GLU321 2.6 82.8 1.0
O4 D:BTB504 2.7 66.8 1.0
O3 D:BTB504 2.7 69.7 1.0
C8 D:BTB504 2.8 42.0 1.0
O8 D:BTB504 2.8 44.8 1.0
CD D:GLU321 2.8 78.1 1.0
C7 D:BTB504 3.0 53.4 1.0
N D:BTB504 3.0 74.7 1.0
O6 D:BTB504 3.4 60.3 1.0
C4 D:BTB504 3.6 72.0 1.0
C2 D:BTB504 3.7 82.1 1.0
C D:THR319 3.7 71.6 1.0
C3 D:BTB504 3.8 74.6 1.0
C5 D:BTB504 4.2 76.3 1.0
CG D:GLU321 4.2 49.1 1.0
C6 D:BTB504 4.3 69.6 1.0
CA D:THR319 4.5 55.8 1.0
N D:GLU321 4.6 48.9 1.0
CB D:THR319 4.6 58.0 1.0
N D:LEU320 4.7 58.5 1.0
CA D:LEU320 4.8 51.3 1.0

Reference:

H.T.Do, H.Y.Wang, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with A Fluorobenzene Linker. J. Med. Chem. V. 60 9360 2017.
ISSN: ISSN 1520-4804
PubMed: 29091437
DOI: 10.1021/ACS.JMEDCHEM.7B01356
Page generated: Fri Aug 8 08:37:21 2025

Last articles

Mn in 8OG4
Mn in 8ONE
Mn in 8OEO
Mn in 8OEH
Mn in 8OED
Mn in 8KFW
Mn in 8KFU
Mn in 8KFV
Mn in 8KHW
Mn in 8KHV
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy