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Zinc in PDB 6cif: Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide

Enzymatic activity of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide

All present enzymatic activity of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide, PDB code: 6cif 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) 46.07 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.789, 152.579, 108.690, 90.00, 90.81, 90.00
R / Rfree (%) 18.9 / 24.6

Other elements in 6cif:

The structure of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide (pdb code 6cif). 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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide, PDB code: 6cif:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6cif

Go back to Zinc Binding Sites List in 6cif
Zinc binding site 1 out of 2 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn506

b:34.2
occ:1.00
 SG A:CYS99 2.3 32.1 1.0
SG B:CYS99 2.3 34.4 1.0
SG A:CYS94 2.4 31.3 1.0
SG B:CYS94 2.5 31.7 1.0
CB B:CYS99 3.1 32.2 1.0
CB A:CYS99 3.2 23.3 1.0
CB A:CYS94 3.4 31.4 1.0
CB B:CYS94 3.4 26.9 1.0
CA A:CYS99 3.7 30.5 1.0
CA B:CYS99 3.7 34.5 1.0
N A:LEU100 4.1 31.4 1.0
N A:GLY101 4.1 28.1 1.0
N B:GLY101 4.1 34.2 1.0
N B:LEU100 4.2 29.5 1.0
C A:CYS99 4.3 31.4 1.0
C B:CYS99 4.4 33.0 1.0
CA B:GLY101 4.5 32.6 1.0
CA A:GLY101 4.6 40.2 1.0
CA B:CYS94 4.8 34.9 1.0
CA A:CYS94 4.8 32.0 1.0
N B:CYS99 5.0 41.8 1.0
N A:CYS99 5.0 25.7 1.0

Zinc binding site 2 out of 2 in 6cif

Go back to Zinc Binding Sites List in 6cif
Zinc binding site 2 out of 2 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn507

b:38.0
occ:1.00
 SG D:CYS94 2.3 33.5 1.0
SG C:CYS99 2.3 41.6 1.0
SG C:CYS94 2.5 47.0 1.0
SG D:CYS99 2.5 33.7 1.0
CB C:CYS99 3.2 35.6 1.0
CB D:CYS99 3.2 30.5 1.0
CB C:CYS94 3.3 40.4 1.0
CB D:CYS94 3.4 39.6 1.0
CA C:CYS99 3.7 40.4 1.0
CA D:CYS99 3.7 32.7 1.0
N C:GLY101 4.2 41.6 1.0
N C:LEU100 4.2 40.1 1.0
N D:GLY101 4.2 34.0 1.0
C C:CYS99 4.4 43.1 1.0
N D:LEU100 4.4 30.3 1.0
C D:CYS99 4.4 38.1 1.0
CA D:GLY101 4.5 32.6 1.0
CA C:GLY101 4.6 42.2 1.0
O D:HOH753 4.7 50.5 1.0
O C:HOH708 4.7 49.8 1.0
CA C:CYS94 4.8 41.8 1.0
CA D:CYS94 4.8 36.3 1.0
N D:CYS99 5.0 32.1 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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