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Zinc in PDB 3ufs: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufs 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) 37.64 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.833, 111.284, 164.241, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 23.3

Other elements in 3ufs:

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Iron (Fe) 2 atoms
Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine (pdb code 3ufs). 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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufs:

Zinc binding site 1 out of 1 in 3ufs

Go back to Zinc Binding Sites List in 3ufs
Zinc binding site 1 out of 1 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(3-Chloro-5-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn900

b:38.4
occ:1.00
 SG A:CYS326 2.3 44.6 1.0
SG B:CYS326 2.3 41.1 1.0
SG A:CYS331 2.4 39.6 1.0
SG B:CYS331 2.4 40.9 1.0
CB B:CYS331 3.3 43.8 1.0
CB A:CYS326 3.3 49.7 1.0
CB A:CYS331 3.4 41.3 1.0
CB B:CYS326 3.4 46.9 1.0
CA A:CYS331 3.6 43.9 1.0
CA B:CYS331 3.6 44.2 1.0
N A:MET332 3.9 42.3 1.0
N B:MET332 4.0 42.4 1.0
N A:GLY333 4.0 38.7 1.0
C A:CYS331 4.2 42.8 1.0
N B:GLY333 4.2 38.3 1.0
C B:CYS331 4.2 43.0 1.0
CA A:GLY333 4.5 37.2 1.0
CA B:GLY333 4.6 36.7 1.0
CA A:CYS326 4.6 52.2 1.0
CA B:CYS326 4.8 48.4 1.0
C A:MET332 4.9 39.6 1.0
N A:CYS331 4.9 46.5 1.0
N B:CYS331 4.9 46.7 1.0
CA A:MET332 5.0 42.6 1.0

Reference:

H.Huang, H.Ji, H.Li, Q.Jing, K.J.Labby, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Selective Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. Binding Mode Insights From Molecular Dynamics Simulations. J.Am.Chem.Soc. V. 134 11559 2012.
ISSN: ISSN 0002-7863
PubMed: 22731813
DOI: 10.1021/JA302269R
Page generated: Sat Oct 26 17:15:49 2024

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