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Zinc in PDB 4upn: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide, PDB code: 4upn 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) 49.38 / 2.09
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.072, 111.271, 165.096, 90.00, 90.00, 90.00
R / Rfree (%) 19.868 / 24.476

Other elements in 4upn:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide (pdb code 4upn). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide, PDB code: 4upn:

Zinc binding site 1 out of 1 in 4upn

Go back to Zinc Binding Sites List in 4upn
Zinc binding site 1 out of 1 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1717

b:55.6
occ:1.00
 SG A:CYS331 2.2 44.3 1.0
SG B:CYS326 2.2 53.7 1.0
SG A:CYS326 2.3 57.1 1.0
SG B:CYS331 2.3 49.6 1.0
CB B:CYS331 3.2 51.7 1.0
CB A:CYS331 3.2 47.4 1.0
CB A:CYS326 3.4 60.9 1.0
CB B:CYS326 3.5 57.1 1.0
CA A:CYS331 3.6 50.2 1.0
CA B:CYS331 3.6 52.4 1.0
N A:MET332 3.8 49.9 1.0
N B:MET332 4.0 50.6 1.0
N A:GLY333 4.0 46.2 1.0
C A:CYS331 4.2 49.4 1.0
C B:CYS331 4.3 51.8 1.0
N B:GLY333 4.4 47.1 1.0
CA A:GLY333 4.6 43.0 1.0
CA B:GLY333 4.6 46.7 1.0
CA A:CYS326 4.8 63.9 1.0
N B:CYS331 4.9 54.8 1.0
CA B:CYS326 4.9 59.5 1.0
C A:MET332 4.9 47.4 1.0
CA A:MET332 4.9 51.4 1.0
N A:CYS331 4.9 52.7 1.0

Reference:

Q.Jing, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Combination of Chiral Linkers with Thiophenecarboximidamide Heads to Improve the Selectivity of Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem.Lett. V. 24 4504 2014.
ISSN: ISSN 0960-894X
PubMed: 25149509
DOI: 10.1016/J.BMCL.2014.07.079
Page generated: Sun Oct 27 09:15:38 2024

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