Atomistry » Zinc » PDB 5ulk-5upg » 5uo9
Atomistry »
  Zinc »
    PDB 5ulk-5upg »
      5uo9 »

Zinc in PDB 5uo9: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-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-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine, PDB code: 5uo9 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) 38.87 / 2.19
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.376, 152.087, 108.219, 90.00, 90.59, 90.00
R / Rfree (%) 21.2 / 27.6

Other elements in 5uo9:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms
Calcium (Ca) 1 atom
Chlorine (Cl) 5 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine (pdb code 5uo9). 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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine, PDB code: 5uo9:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5uo9

Go back to Zinc Binding Sites List in 5uo9
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn506

b:46.7
occ:1.00
 SG A:CYS99 2.2 45.9 1.0
SG B:CYS99 2.3 43.5 1.0
SG A:CYS94 2.4 45.4 1.0
SG B:CYS94 2.5 45.0 1.0
CB B:CYS99 3.2 45.0 1.0
CB A:CYS94 3.2 44.5 1.0
CB A:CYS99 3.4 38.0 1.0
CB B:CYS94 3.5 53.1 1.0
CA B:CYS99 3.6 46.3 1.0
CA A:CYS99 3.9 45.5 1.0
N B:LEU100 4.0 48.5 1.0
N B:GLY101 4.0 37.3 1.0
N A:LEU100 4.1 48.8 1.0
N A:GLY101 4.2 38.6 1.0
C B:CYS99 4.2 49.9 1.0
C A:CYS99 4.4 50.2 1.0
CA B:GLY101 4.5 32.5 1.0
CA A:GLY101 4.6 43.5 1.0
CA A:CYS94 4.7 47.0 1.0
N B:CYS99 4.8 44.8 1.0
CA B:CYS94 4.9 52.8 1.0

Zinc binding site 2 out of 2 in 5uo9

Go back to Zinc Binding Sites List in 5uo9
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-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 7-[(3-Ethyl-5-((Methylamino)Methyl)Phenoxy) Methyl]Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn505

b:45.8
occ:1.00
 O D:HOH604 2.1 73.4 1.0
SG C:CYS99 2.3 44.1 1.0
SG C:CYS94 2.4 43.8 1.0
SG D:CYS99 2.4 44.5 1.0
SG D:CYS94 2.5 36.5 1.0
CB D:CYS99 3.1 32.0 1.0
CB C:CYS99 3.3 30.2 1.0
CB C:CYS94 3.3 50.6 1.0
CB D:CYS94 3.5 41.4 1.0
CA C:CYS99 3.7 38.5 1.0
CA D:CYS99 3.7 42.1 1.0
N C:GLY101 4.0 42.9 1.0
N C:LEU100 4.1 42.1 1.0
N D:LEU100 4.1 44.7 1.0
C C:CYS99 4.3 43.9 1.0
N D:GLY101 4.3 43.7 1.0
C D:CYS99 4.3 45.1 1.0
CA C:GLY101 4.4 44.2 1.0
CA D:GLY101 4.7 37.7 1.0
CA C:CYS94 4.7 49.1 1.0
CA D:CYS94 4.9 40.2 1.0
N C:CYS99 4.9 42.0 1.0
N D:CYS99 4.9 41.0 1.0
C C:LEU100 4.9 40.3 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Nitrile in the Hole: Discovery of A Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J. Med. Chem. V. 60 3958 2017.
ISSN: ISSN 1520-4804
PubMed: 28422508
DOI: 10.1021/ACS.JMEDCHEM.7B00259
Page generated: Mon Oct 28 11:22:33 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