Zinc in PDB 6pov: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(2-Aminoethyl)Phenyl)-4-Methylquinolin-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-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pov 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) 39.21 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.824, 152.959, 108.988, 90.00, 90.80, 90.00
R / Rfree (%) 19.5 / 24.7

Other elements in 6pov:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine also contains other interesting chemical elements:

Gadolinium (Gd) 4 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 7-(3-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine (pdb code 6pov). 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-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pov:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6pov

Go back to Zinc Binding Sites List in 6pov
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(2-Aminoethyl)Phenyl)-4-Methylquinolin-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-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn508

b:47.2
occ:1.00
SG A:CYS94 2.2 41.5 1.0
SG A:CYS99 2.4 41.5 1.0
SG B:CYS94 2.5 48.1 1.0
SG B:CYS99 2.5 45.8 1.0
CB B:CYS99 3.2 35.6 1.0
CB A:CYS99 3.2 35.1 1.0
CB A:CYS94 3.4 48.5 1.0
CB B:CYS94 3.4 44.8 1.0
CA A:CYS99 3.7 53.2 1.0
CA B:CYS99 3.7 47.6 1.0
N B:GLY101 4.1 40.5 1.0
N A:GLY101 4.1 44.3 1.0
N B:LEU100 4.1 42.4 1.0
N A:LEU100 4.2 55.8 1.0
C A:CYS99 4.3 50.7 1.0
C B:CYS99 4.3 49.5 1.0
CA B:GLY101 4.4 43.3 1.0
CA A:GLY101 4.5 50.5 1.0
CA A:CYS94 4.8 45.1 1.0
CA B:CYS94 4.8 47.1 1.0
N A:CYS99 5.0 44.4 1.0
N B:CYS99 5.0 56.4 1.0

Zinc binding site 2 out of 2 in 6pov

Go back to Zinc Binding Sites List in 6pov
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(2-Aminoethyl)Phenyl)-4-Methylquinolin-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-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn508

b:54.8
occ:1.00
SG C:CYS94 2.3 55.8 1.0
SG C:CYS99 2.3 46.4 1.0
SG D:CYS99 2.4 47.5 1.0
SG D:CYS94 2.4 48.1 1.0
CB D:CYS99 3.2 48.1 1.0
CB C:CYS94 3.4 45.9 1.0
CB C:CYS99 3.4 40.7 1.0
CB D:CYS94 3.5 41.0 1.0
CA D:CYS99 3.7 45.3 1.0
CA C:CYS99 3.9 52.2 1.0
N C:GLY101 4.1 46.6 1.0
N D:LEU100 4.2 47.7 1.0
N D:GLY101 4.2 45.2 1.0
N C:LEU100 4.3 57.9 1.0
CA C:GLY101 4.3 47.8 1.0
C D:CYS99 4.4 53.0 1.0
C C:CYS99 4.5 59.9 1.0
CA D:GLY101 4.6 40.7 1.0
CA C:CYS94 4.8 56.5 1.0
CA D:CYS94 4.9 49.2 1.0
N D:CYS99 5.0 46.4 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: Wed Dec 16 12:31:24 2020

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