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Zinc in PDB 3nlm: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-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-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nlm 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) 38.11 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.054, 111.121, 164.180, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 22.2

Other elements in 3nlm:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
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-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine (pdb code 3nlm). 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-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nlm:

Zinc binding site 1 out of 1 in 3nlm

Go back to Zinc Binding Sites List in 3nlm
Zinc binding site 1 out of 1 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-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-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn900

b:37.0
occ:1.00
 SG A:CYS331 2.4 40.1 1.0
SG B:CYS326 2.4 42.4 1.0
SG B:CYS331 2.4 38.3 1.0
SG A:CYS326 2.4 43.6 1.0
CB B:CYS331 3.2 42.2 1.0
CB A:CYS331 3.4 41.5 1.0
CB A:CYS326 3.4 47.3 1.0
CB B:CYS326 3.4 47.1 1.0
CA B:CYS331 3.6 42.1 1.0
CA A:CYS331 3.7 43.5 1.0
N B:MET332 4.0 39.9 1.0
N A:MET332 4.1 42.2 1.0
N A:GLY333 4.1 40.4 1.0
C B:CYS331 4.2 41.6 1.0
N B:GLY333 4.2 37.6 1.0
C A:CYS331 4.3 42.5 1.0
CA A:GLY333 4.5 38.9 1.0
CA B:GLY333 4.7 36.5 1.0
CA A:CYS326 4.7 49.3 1.0
CA B:CYS326 4.8 48.0 1.0
N B:CYS331 4.9 44.4 1.0
N A:CYS331 4.9 45.7 1.0
C B:MET332 5.0 38.3 1.0
O A:HOH1063 5.0 29.4 1.0
O B:HOH1115 5.0 31.7 1.0
C A:MET332 5.0 41.0 1.0

Reference:

H.Ji, S.L.Delker, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Exploration of the Active Site of Neuronal Nitric Oxide Synthase By the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem. V. 53 7804 2010.
ISSN: ISSN 0022-2623
PubMed: 20958055
DOI: 10.1021/JM100947X
Page generated: Sat Oct 26 10:27:48 2024

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