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Zinc in PDB 6pp2: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile

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

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

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile, PDB code: 6pp2 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) 89.23 / 2.02
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 60.539, 154.889, 109.180, 90.00, 90.80, 90.00
R / Rfree (%) 19.9 / 24.6

Other elements in 6pp2:

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

Chlorine (Cl) 4 atoms
Gadolinium (Gd) 2 atoms
Iron (Fe) 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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile (pdb code 6pp2). 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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile, PDB code: 6pp2:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6pp2

Go back to Zinc Binding Sites List in 6pp2
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile


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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn506

b:38.9
occ:1.00
 SG A:CYS94 2.4 40.4 1.0
SG B:CYS94 2.4 38.6 1.0
SG A:CYS99 2.4 36.0 1.0
SG B:CYS99 2.5 36.6 1.0
CB A:CYS99 3.2 30.1 1.0
CB B:CYS99 3.3 34.1 1.0
CB A:CYS94 3.3 39.6 1.0
CB B:CYS94 3.4 37.8 1.0
CA A:CYS99 3.7 35.3 1.0
CA B:CYS99 3.8 37.0 1.0
N A:GLY101 4.1 34.5 1.0
N B:GLY101 4.1 30.8 1.0
N B:LEU100 4.2 32.2 1.0
N A:LEU100 4.3 40.0 1.0
C A:CYS99 4.4 43.3 1.0
CA A:GLY101 4.4 38.5 1.0
C B:CYS99 4.4 39.1 1.0
CA B:GLY101 4.4 27.2 1.0
O B:HOH812 4.5 41.8 1.0
CA A:CYS94 4.7 46.8 1.0
CA B:CYS94 4.9 38.7 1.0

Zinc binding site 2 out of 2 in 6pp2

Go back to Zinc Binding Sites List in 6pp2
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2-(Aminomethyl) Phenoxy)Methyl)Benzonitrile


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

b:31.7
occ:1.00
 SG C:CYS94 2.3 33.4 1.0
SG C:CYS99 2.4 34.1 1.0
SG D:CYS99 2.4 33.0 1.0
SG D:CYS94 2.4 33.1 1.0
CB D:CYS99 3.2 25.9 1.0
CB C:CYS99 3.2 23.4 1.0
CB D:CYS94 3.5 31.1 1.0
CB C:CYS94 3.5 38.1 1.0
CA D:CYS99 3.7 36.2 1.0
CA C:CYS99 3.8 30.4 1.0
N C:GLY101 4.1 37.2 1.0
N D:GLY101 4.1 32.5 1.0
N D:LEU100 4.2 28.1 1.0
N C:LEU100 4.2 34.2 1.0
C D:CYS99 4.3 35.8 1.0
C C:CYS99 4.4 30.0 1.0
CA D:GLY101 4.4 35.0 1.0
CA C:GLY101 4.5 40.3 1.0
CA D:CYS94 4.8 34.7 1.0
CA C:CYS94 4.8 41.5 1.0

Reference:

M.A.Cinelli, C.T.Reidl, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target An Isoform-Specific Aspartate. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32302123
DOI: 10.1021/ACS.JMEDCHEM.9B01573
Page generated: Tue Oct 29 05:18:44 2024

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