Atomistry » Zinc » PDB 7txc-7uba » 7uao
Atomistry »
  Zinc »
    PDB 7txc-7uba »
      7uao »

Zinc in PDB 7uao: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uao 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) 39.06 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.488, 152.846, 108.741, 90, 90.75, 90
R / Rfree (%) 20.1 / 24.6

Other elements in 7uao:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) also contains other interesting chemical elements:

Chlorine (Cl) 5 atoms
Gadolinium (Gd) 4 atoms
Iron (Fe) 4 atoms
Fluorine (F) 8 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) (pdb code 7uao). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uao:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 7uao

Go back to Zinc Binding Sites List in 7uao
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn512

b:44.0
occ:1.00
 SG A:CYS99 2.4 44.1 1.0
SG B:CYS99 2.4 37.0 1.0
SG A:CYS94 2.4 45.3 1.0
SG B:CYS94 2.4 40.8 1.0
CB B:CYS99 3.2 34.5 1.0
CB A:CYS99 3.3 38.8 1.0
CB A:CYS94 3.4 50.1 1.0
CB B:CYS94 3.5 42.3 1.0
CA B:CYS99 3.6 40.8 1.0
CA A:CYS99 3.8 47.6 1.0
N B:GLY101 4.1 42.1 1.0
N A:GLY101 4.1 48.7 1.0
N B:LEU100 4.2 39.1 1.0
N A:LEU100 4.2 48.8 1.0
C B:CYS99 4.3 42.2 1.0
C A:CYS99 4.4 46.6 1.0
CA B:GLY101 4.4 36.9 1.0
CA A:GLY101 4.5 43.9 1.0
CA A:CYS94 4.8 51.9 1.0
CA B:CYS94 4.8 50.5 1.0
N B:CYS99 4.9 40.9 1.0

Zinc binding site 2 out of 2 in 7uao

Go back to Zinc Binding Sites List in 7uao
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn511

b:36.1
occ:1.00
 SG C:CYS94 2.3 36.5 1.0
SG C:CYS99 2.3 40.3 1.0
SG D:CYS99 2.4 35.6 1.0
SG D:CYS94 2.4 40.4 1.0
CB D:CYS99 3.1 28.2 1.0
CB C:CYS99 3.2 30.3 1.0
CB C:CYS94 3.3 40.0 1.0
CB D:CYS94 3.4 44.7 1.0
CA D:CYS99 3.7 36.0 1.0
CA C:CYS99 3.7 38.8 1.0
N D:GLY101 4.1 36.2 1.0
N C:GLY101 4.1 36.5 1.0
N D:LEU100 4.1 36.6 1.0
N C:LEU100 4.2 44.2 1.0
C D:CYS99 4.3 37.0 1.0
C C:CYS99 4.3 38.2 1.0
CA D:GLY101 4.4 33.2 1.0
CA C:GLY101 4.5 48.8 1.0
CA C:CYS94 4.7 45.9 1.0
CA D:CYS94 4.8 47.2 1.0
N D:CYS99 4.9 34.7 1.0
C C:LEU100 5.0 39.1 1.0

Reference:

D.Vasu, H.Li, C.D.Hardy, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Shortened Amino Sidechain As Potent, Selective, and Highly Permeable Human Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem. V. 69 16878 2022.
ISSN: ESSN 1464-3391
PubMed: 35772285
DOI: 10.1016/J.BMC.2022.116878
Page generated: Wed Oct 30 11:59:12 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