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Zinc in PDB 5vvb: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-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-Aminoquinolin-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-Aminoquinolin-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-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile, PDB code: 5vvb 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) 55.30 / 2.15
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.310, 153.050, 108.681, 90.00, 90.75, 90.00
R / Rfree (%) 20.2 / 26.8

Other elements in 5vvb:

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

Zinc binding site 1 out of 2 in 5vvb

Go back to Zinc Binding Sites List in 5vvb
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-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-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn506

b:26.2
occ:1.00
 SG A:CYS99 2.2 31.9 1.0
SG A:CYS94 2.3 35.5 1.0
SG B:CYS99 2.3 43.4 1.0
SG B:CYS94 2.3 42.1 1.0
CB A:CYS99 3.2 23.4 1.0
CB B:CYS99 3.2 29.0 1.0
CB B:CYS94 3.4 22.9 1.0
CB A:CYS94 3.4 36.2 1.0
CA A:CYS99 3.6 35.9 1.0
CA B:CYS99 3.8 29.2 1.0
N B:GLY101 4.0 30.1 1.0
N A:LEU100 4.1 33.5 1.0
N A:GLY101 4.1 35.2 1.0
N B:LEU100 4.2 31.4 1.0
C A:CYS99 4.2 42.0 1.0
C B:CYS99 4.4 33.8 1.0
CA B:GLY101 4.4 23.5 1.0
CA A:GLY101 4.5 39.3 1.0
O B:HOH740 4.7 36.5 1.0
CA B:CYS94 4.8 31.1 1.0
CA A:CYS94 4.8 36.4 1.0
N A:CYS99 4.9 30.4 1.0
C A:LEU100 5.0 37.3 1.0

Zinc binding site 2 out of 2 in 5vvb

Go back to Zinc Binding Sites List in 5vvb
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(((2-Aminoquinolin-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-Aminoquinolin-7-Yl)Methyl)Amino)Ethyl)-2- Methylbenzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn506

b:36.5
occ:1.00
 SG D:CYS94 2.3 39.0 1.0
SG C:CYS94 2.3 36.2 1.0
SG C:CYS99 2.3 32.6 1.0
SG D:CYS99 2.4 33.5 1.0
CB D:CYS99 3.3 31.0 1.0
CB C:CYS94 3.4 32.4 1.0
CB C:CYS99 3.4 25.6 1.0
CB D:CYS94 3.4 25.1 1.0
CA C:CYS99 3.8 41.2 1.0
CA D:CYS99 3.8 42.8 1.0
N D:GLY101 4.1 36.5 1.0
N C:GLY101 4.1 41.1 1.0
N D:LEU100 4.2 35.1 1.0
N C:LEU100 4.2 38.5 1.0
C C:CYS99 4.4 44.7 1.0
CA D:GLY101 4.4 28.1 1.0
C D:CYS99 4.4 43.6 1.0
CA C:GLY101 4.5 46.5 1.0
CA C:CYS94 4.7 38.4 1.0
CA D:CYS94 4.8 36.6 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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