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Zinc in PDB 5vvc: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile, PDB code: 5vvc 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) 88.56 / 2.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.330, 152.620, 108.740, 90.00, 90.57, 90.00
R / Rfree (%) 20.6 / 27.2

Other elements in 5vvc:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms
Chlorine (Cl) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile (pdb code 5vvc). 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 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile, PDB code: 5vvc:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5vvc

Go back to Zinc Binding Sites List in 5vvc
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile


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 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn507

b:51.8
occ:1.00
 SG A:CYS99 2.2 47.8 1.0
SG B:CYS99 2.3 52.0 1.0
SG A:CYS94 2.3 48.9 1.0
SG B:CYS94 2.5 49.3 1.0
CB B:CYS99 3.2 42.6 1.0
CB A:CYS94 3.2 50.0 1.0
CB A:CYS99 3.3 49.1 1.0
CB B:CYS94 3.4 43.5 1.0
CA A:CYS99 3.7 49.8 1.0
CA B:CYS99 3.7 47.5 1.0
N A:GLY101 3.9 48.4 1.0
N A:LEU100 4.0 51.2 1.0
N B:LEU100 4.1 45.2 1.0
N B:GLY101 4.2 35.0 1.0
C A:CYS99 4.3 49.6 1.0
CA A:GLY101 4.3 50.4 1.0
C B:CYS99 4.3 50.2 1.0
CA A:CYS94 4.6 51.3 1.0
CA B:GLY101 4.7 42.6 1.0
C A:LEU100 4.9 49.6 1.0
CA B:CYS94 4.9 45.1 1.0
N A:CYS99 5.0 52.1 1.0
N B:CYS99 5.0 53.7 1.0

Zinc binding site 2 out of 2 in 5vvc

Go back to Zinc Binding Sites List in 5vvc
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile


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 4-(2-(((2-Amino-4-Methylquinolin-7-Yl)Methyl)Amino) Ethyl)-2-Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn507

b:48.0
occ:1.00
 SG C:CYS99 2.3 40.0 1.0
SG C:CYS94 2.3 42.0 1.0
SG D:CYS99 2.4 43.4 1.0
SG D:CYS94 2.5 39.4 1.0
CB D:CYS99 3.1 36.2 1.0
CB C:CYS94 3.3 50.3 1.0
CB C:CYS99 3.3 37.5 1.0
CB D:CYS94 3.5 45.5 1.0
CA D:CYS99 3.7 43.9 1.0
CA C:CYS99 3.7 40.9 1.0
N C:GLY101 3.9 43.7 1.0
N D:LEU100 4.0 43.3 1.0
N D:GLY101 4.1 36.9 1.0
N C:LEU100 4.1 43.6 1.0
CA C:GLY101 4.2 46.4 1.0
C C:CYS99 4.3 43.4 1.0
C D:CYS99 4.3 45.3 1.0
CA D:GLY101 4.5 33.7 1.0
CA C:CYS94 4.7 47.4 1.0
C C:LEU100 4.8 43.4 1.0
CA D:CYS94 4.9 47.2 1.0
N D:CYS99 5.0 45.5 1.0

Reference:

A.V.Pensa, M.A.Cinelli, H.Li, G.Chreifi, P.Mukherjee, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines As Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J. Med. Chem. V. 60 7146 2017.
ISSN: ISSN 1520-4804
PubMed: 28776992
DOI: 10.1021/ACS.JMEDCHEM.7B00835
Page generated: Mon Oct 28 13:30:49 2024

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