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Zinc in PDB 6pp3: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-2-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine

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

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-2-Ylmethoxy)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-(Aminomethyl)-4-(Pyridin-2-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp3 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) 49.86 / 1.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.872, 152.078, 108.580, 90.00, 90.91, 90.00
R / Rfree (%) 21.1 / 26

Other elements in 6pp3:

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

Chlorine (Cl) 4 atoms
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-(Aminomethyl)-4-(Pyridin-2-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine (pdb code 6pp3). 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-(Aminomethyl)-4-(Pyridin-2-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp3:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6pp3

Go back to Zinc Binding Sites List in 6pp3
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-2-Ylmethoxy)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-(Aminomethyl)-4-(Pyridin-2-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn507

b:46.1
occ:1.00
 SG A:CYS99 2.3 45.8 1.0
SG A:CYS94 2.3 50.4 1.0
SG B:CYS99 2.4 39.5 1.0
SG B:CYS94 2.4 45.4 1.0
CB B:CYS99 3.1 39.0 1.0
CB A:CYS99 3.2 39.4 1.0
CB A:CYS94 3.3 44.9 1.0
CB B:CYS94 3.3 42.8 1.0
CA B:CYS99 3.7 53.1 1.0
CA A:CYS99 3.7 47.8 1.0
N B:GLY101 4.1 38.3 1.0
N A:LEU100 4.2 55.3 1.0
N B:LEU100 4.2 38.0 1.0
N A:GLY101 4.3 41.9 1.0
C B:CYS99 4.3 49.0 1.0
C A:CYS99 4.4 53.4 1.0
CA B:GLY101 4.4 30.1 1.0
CA A:GLY101 4.6 54.8 1.0
CA A:CYS94 4.7 51.3 1.0
CA B:CYS94 4.8 50.1 1.0
N B:CYS99 5.0 50.5 1.0

Zinc binding site 2 out of 2 in 6pp3

Go back to Zinc Binding Sites List in 6pp3
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-2-Ylmethoxy)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-(Aminomethyl)-4-(Pyridin-2-Ylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn505

b:36.8
occ:1.00
 SG C:CYS99 2.2 42.6 1.0
SG C:CYS94 2.2 38.0 1.0
SG D:CYS99 2.4 40.4 1.0
SG D:CYS94 2.5 38.7 1.0
CB D:CYS99 3.1 38.2 1.0
CB C:CYS99 3.1 37.6 1.0
CB C:CYS94 3.4 43.8 1.0
CB D:CYS94 3.5 35.2 1.0
CA C:CYS99 3.6 40.4 1.0
CA D:CYS99 3.7 39.9 1.0
N C:GLY101 4.0 38.5 1.0
N D:GLY101 4.1 36.2 1.0
N D:LEU100 4.2 35.1 1.0
N C:LEU100 4.2 36.8 1.0
C C:CYS99 4.2 30.7 1.0
C D:CYS99 4.3 46.6 1.0
CA C:GLY101 4.3 38.9 1.0
CA D:GLY101 4.4 29.9 1.0
CA C:CYS94 4.8 48.8 1.0
CA D:CYS94 4.9 41.4 1.0
N C:CYS99 4.9 41.6 1.0
N D:CYS99 5.0 38.8 1.0
C C:LEU100 5.0 38.5 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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