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Zinc in PDB 3nly: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(4-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(4-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(4-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3nly was solved by H.Li, S.L.Delker, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.64 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.790, 111.215, 164.089, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 24.9

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(4-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3nly). 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 6-(((3R,4R)-4-(2- (2,2-Difluoro-2-(4-Fluorophenyl)Ethylamino) Ethoxy)Pyrrolidin-3-Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3nly:

Zinc binding site 1 out of 1 in 3nly

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

b:47.2
occ:1.00
SG A:CYS326 2.3 56.1 1.0
SG A:CYS331 2.4 49.7 1.0
SG B:CYS326 2.4 53.6 1.0
SG B:CYS331 2.5 48.8 1.0
CB B:CYS331 3.2 54.8 1.0
CB A:CYS326 3.4 58.8 1.0
CB A:CYS331 3.4 52.8 1.0
CB B:CYS326 3.5 58.0 1.0
CA B:CYS331 3.6 54.4 1.0
CA A:CYS331 3.7 54.5 1.0
N A:MET332 4.0 53.3 1.0
N B:MET332 4.0 52.3 1.0
N A:GLY333 4.1 48.3 1.0
N B:GLY333 4.2 49.1 1.0
C B:CYS331 4.2 53.1 1.0
C A:CYS331 4.3 53.4 1.0
CA A:GLY333 4.5 45.7 1.0
CA B:GLY333 4.6 46.9 1.0
CA A:CYS326 4.7 61.6 1.0
CA B:CYS326 4.9 59.7 1.0
N B:CYS331 4.9 57.1 1.0
C A:MET332 4.9 49.5 1.0
N A:CYS331 5.0 56.9 1.0
O A:HOH1051 5.0 35.2 1.0

Reference:

F.Xue, H.Li, S.L.Delker, J.Fang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Potent, Highly Selective, and Orally Bioavailable Gem-Difluorinated Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. J.Am.Chem.Soc. V. 132 14229 2010.
ISSN: ISSN 0002-7863
PubMed: 20843082
DOI: 10.1021/JA106175Q
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