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Zinc in PDB 6cie: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide, PDB code: 6cie 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) 45.99 / 1.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.520, 152.230, 108.800, 90.00, 90.48, 90.00
R / Rfree (%) 21.2 / 26.2

Other elements in 6cie:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide 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 N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide (pdb code 6cie). 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 N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide, PDB code: 6cie:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6cie

Go back to Zinc Binding Sites List in 6cie
Zinc binding site 1 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide


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 N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn507

b:48.2
occ:1.00
 SG A:CYS99 2.3 48.5 1.0
SG A:CYS94 2.3 60.1 1.0
SG B:CYS99 2.4 39.8 1.0
SG B:CYS94 2.4 58.3 1.0
CB B:CYS99 3.2 38.2 1.0
CB A:CYS99 3.2 41.6 1.0
CB A:CYS94 3.3 64.9 1.0
CB B:CYS94 3.4 56.8 1.0
CA A:CYS99 3.7 46.6 1.0
CA B:CYS99 3.7 43.1 1.0
N A:LEU100 4.1 57.9 1.0
N A:GLY101 4.1 45.4 1.0
N B:GLY101 4.3 46.0 1.0
C A:CYS99 4.3 51.9 1.0
N B:LEU100 4.3 52.4 1.0
C B:CYS99 4.5 54.7 1.0
CA A:GLY101 4.5 61.4 1.0
CA B:GLY101 4.6 40.5 1.0
CA A:CYS94 4.7 58.5 1.0
CA B:CYS94 4.8 55.0 1.0
N B:CYS99 5.0 42.7 1.0
C A:LEU100 5.0 55.3 1.0

Zinc binding site 2 out of 2 in 6cie

Go back to Zinc Binding Sites List in 6cie
Zinc binding site 2 out of 2 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide


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 N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn507

b:43.5
occ:1.00
 SG C:CYS94 2.2 44.0 1.0
SG C:CYS99 2.4 42.9 1.0
SG D:CYS99 2.4 38.4 1.0
SG D:CYS94 2.6 44.2 1.0
CB D:CYS99 3.0 43.9 1.0
CB C:CYS99 3.2 39.3 1.0
CB D:CYS94 3.4 44.1 1.0
CB C:CYS94 3.4 51.4 1.0
CA D:CYS99 3.6 52.8 1.0
CA C:CYS99 3.7 50.1 1.0
N D:GLY101 4.0 43.2 1.0
N C:GLY101 4.1 49.8 1.0
N D:LEU100 4.1 49.0 1.0
C D:CYS99 4.2 55.8 1.0
N C:LEU100 4.3 49.3 1.0
C C:CYS99 4.3 43.9 1.0
CA D:GLY101 4.4 39.3 1.0
CA C:GLY101 4.5 52.5 1.0
CA C:CYS94 4.8 56.4 1.0
CA D:CYS94 4.8 53.1 1.0
N D:CYS99 4.9 50.6 1.0
N C:CYS99 5.0 50.2 1.0

Reference:

H.Li, R.J.Evenson, G.Chreifi, R.B.Silverman, T.L.Poulos. Structural Basis For Isoform Selective Nitric Oxide Synthase Inhibition By Thiophene-2-Carboximidamides. Biochemistry V. 57 6319 2018.
ISSN: ISSN 1520-4995
PubMed: 30335983
DOI: 10.1021/ACS.BIOCHEM.8B00895
Page generated: Mon Oct 28 18:52:54 2024

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