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Zinc in PDB 6pp1: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclopropylmethoxy)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-(Cyclopropylmethoxy)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-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp1 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) 49.71 / 1.76
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.585, 153.030, 108.781, 90.00, 90.78, 90.00
R / Rfree (%) 18 / 21.2

Other elements in 6pp1:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine 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 7-(3-(Aminomethyl)-4-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine (pdb code 6pp1). 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-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pp1:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6pp1

Go back to Zinc Binding Sites List in 6pp1
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-(Cyclopropylmethoxy)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-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn501

b:39.2
occ:1.00
 SG A:CYS99 2.3 43.2 1.0
SG A:CYS94 2.3 49.1 1.0
SG B:CYS99 2.4 41.1 1.0
SG B:CYS94 2.4 43.5 1.0
CB A:CYS99 3.2 39.5 1.0
CB B:CYS99 3.2 38.7 1.0
CB A:CYS94 3.4 49.7 1.0
CB B:CYS94 3.5 43.6 1.0
CA A:CYS99 3.7 42.5 1.0
CA B:CYS99 3.7 45.8 1.0
N A:GLY101 4.1 45.0 1.0
N A:LEU100 4.1 49.4 1.0
N B:GLY101 4.1 42.2 1.0
C A:CYS99 4.3 48.8 1.0
N B:LEU100 4.3 40.6 1.0
C B:CYS99 4.4 47.8 1.0
CA B:GLY101 4.4 39.6 1.0
CA A:GLY101 4.5 44.9 1.0
O B:HOH800 4.6 54.7 1.0
CA A:CYS94 4.8 48.7 1.0
CA B:CYS94 4.8 46.1 1.0
C A:LEU100 4.9 49.3 1.0
N A:CYS99 5.0 43.5 1.0
N B:CYS99 5.0 42.5 1.0

Zinc binding site 2 out of 2 in 6pp1

Go back to Zinc Binding Sites List in 6pp1
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-(Cyclopropylmethoxy)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-(Cyclopropylmethoxy)Phenyl)-4- Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn501

b:33.3
occ:1.00
 SG C:CYS99 2.3 36.4 1.0
SG C:CYS94 2.4 37.6 1.0
SG D:CYS99 2.4 37.0 1.0
SG D:CYS94 2.4 41.2 1.0
CB D:CYS99 3.2 40.5 1.0
CB C:CYS99 3.2 31.0 1.0
CB C:CYS94 3.4 41.0 1.0
CB D:CYS94 3.4 35.3 1.0
CA D:CYS99 3.7 42.4 1.0
CA C:CYS99 3.7 36.3 1.0
N C:GLY101 4.0 35.6 1.0
N D:GLY101 4.0 36.5 1.0
N C:LEU100 4.2 37.7 1.0
N D:LEU100 4.2 33.9 1.0
C D:CYS99 4.3 41.3 1.0
C C:CYS99 4.3 33.7 1.0
CA C:GLY101 4.4 36.2 1.0
CA D:GLY101 4.4 36.0 1.0
CA C:CYS94 4.8 42.8 1.0
CA D:CYS94 4.8 40.7 1.0
O D:HOH815 4.8 48.5 1.0
C C:LEU100 5.0 37.7 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 05:17:34 2024

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