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Zinc in PDB 3tym: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Methoxybenzyl)Amino)Ethoxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Methoxybenzyl)Amino)Ethoxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Methoxybenzyl)Amino)Ethoxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Methoxybenzyl)Amino)Ethoxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3tym 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) 38.64 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.796, 110.715, 164.184, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 22.7

Other elements in 3tym:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Methoxybenzyl)Amino)Ethoxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Methoxybenzyl)Amino)Ethoxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3tym). 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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Methoxybenzyl)Amino)Ethoxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3tym:

Zinc binding site 1 out of 1 in 3tym

Go back to Zinc Binding Sites List in 3tym
Zinc binding site 1 out of 1 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Methoxybenzyl)Amino)Ethoxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Methoxybenzyl)Amino)Ethoxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn900

b:41.3
occ:1.00
 SG A:CYS326 2.3 50.0 1.0
SG A:CYS331 2.4 43.2 1.0
SG B:CYS326 2.4 47.6 1.0
SG B:CYS331 2.5 42.6 1.0
CB B:CYS331 3.3 46.4 1.0
CB A:CYS331 3.3 45.5 1.0
CB A:CYS326 3.4 55.4 1.0
CB B:CYS326 3.5 52.9 1.0
CA A:CYS331 3.6 48.0 1.0
CA B:CYS331 3.6 46.4 1.0
N A:MET332 3.9 46.8 1.0
N A:GLY333 4.0 43.9 1.0
N B:MET332 4.1 44.5 1.0
C A:CYS331 4.1 47.2 1.0
N B:GLY333 4.2 41.9 1.0
C B:CYS331 4.3 45.2 1.0
CA A:GLY333 4.5 42.3 1.0
CA B:GLY333 4.5 41.0 1.0
CA A:CYS326 4.7 57.5 1.0
C A:MET332 4.8 44.5 1.0
N A:CYS331 4.8 50.9 1.0
CA B:CYS326 4.9 54.2 1.0
N B:CYS331 4.9 49.1 1.0
CA A:MET332 5.0 47.0 1.0

Reference:

K.J.Labby, F.Xue, J.M.Kraus, H.Ji, J.Mataka, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Intramolecular Hydrogen Bonding: A Potential Strategy For More Bioavailable Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem. V. 20 2435 2012.
ISSN: ISSN 0968-0896
PubMed: 22370337
DOI: 10.1016/J.BMC.2012.01.037
Page generated: Sat Oct 26 16:49:57 2024

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