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

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed 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 Endothelial Nitric Oxide Synthase Heme Domain Complexed 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 Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nle was solved by H.Ji, S.L.Delker, H.Li, P.Martasek, L.Roman, T.L.Poulos, R.B.Silverman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.41 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.501, 107.561, 158.315, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 20.6

Other elements in 3nle:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed 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
Arsenic (As) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine (pdb code 3nle). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nle:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nle

Go back to Iron Binding Sites List in 3nle
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed 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 Iron with other atoms in the Fe binding site number 1 of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed 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:Fe500

b:43.1
occ:1.00
 FE A:HEM500 0.0 43.1 1.0
NC A:HEM500 2.0 42.5 1.0
NA A:HEM500 2.1 43.2 1.0
NB A:HEM500 2.1 42.5 1.0
ND A:HEM500 2.1 42.3 1.0
SG A:CYS186 2.5 42.4 1.0
C4C A:HEM500 3.0 42.1 1.0
C1C A:HEM500 3.0 41.8 1.0
C4A A:HEM500 3.1 43.7 1.0
C1B A:HEM500 3.1 42.5 1.0
C1D A:HEM500 3.1 43.3 1.0
C4B A:HEM500 3.1 42.8 1.0
C1A A:HEM500 3.1 43.8 1.0
C4D A:HEM500 3.2 43.7 1.0
CHD A:HEM500 3.4 42.6 1.0
CHB A:HEM500 3.4 43.0 1.0
CHC A:HEM500 3.5 40.4 1.0
CB A:CYS186 3.5 40.5 1.0
CHA A:HEM500 3.5 43.5 1.0
C13 A:JRR800 4.1 54.1 1.0
C12 A:JRR800 4.2 53.6 1.0
C14 A:JRR800 4.2 53.4 1.0
CA A:CYS186 4.2 40.8 1.0
C3C A:HEM500 4.2 41.4 1.0
C2C A:HEM500 4.2 40.5 1.0
C3A A:HEM500 4.3 43.4 1.0
C2A A:HEM500 4.3 44.2 1.0
C2B A:HEM500 4.3 42.6 1.0
C3B A:HEM500 4.3 43.4 1.0
C11 A:JRR800 4.3 54.5 1.0
C2D A:HEM500 4.4 43.2 1.0
C15 A:JRR800 4.4 52.8 1.0
C3D A:HEM500 4.4 43.1 1.0
C16 A:JRR800 4.4 54.4 1.0
NE1 A:TRP180 4.4 40.8 1.0
F13 A:JRR800 4.6 54.9 1.0
N A:GLY188 4.8 42.1 1.0
C A:CYS186 5.0 41.0 1.0

Iron binding site 2 out of 2 in 3nle

Go back to Iron Binding Sites List in 3nle
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed 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 Iron with other atoms in the Fe binding site number 2 of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed 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
B:Fe500

b:44.2
occ:1.00
 FE B:HEM500 0.0 44.2 1.0
NC B:HEM500 2.1 43.7 1.0
ND B:HEM500 2.1 43.7 1.0
NA B:HEM500 2.1 44.2 1.0
NB B:HEM500 2.1 43.6 1.0
SG B:CYS186 2.5 42.4 1.0
C4C B:HEM500 3.1 41.9 1.0
C4A B:HEM500 3.1 42.0 1.0
C1C B:HEM500 3.1 43.7 1.0
C1A B:HEM500 3.1 43.0 1.0
C1D B:HEM500 3.1 43.9 1.0
C4D B:HEM500 3.1 43.9 1.0
C1B B:HEM500 3.1 43.0 1.0
C4B B:HEM500 3.1 43.7 1.0
CHD B:HEM500 3.4 43.5 1.0
CB B:CYS186 3.4 41.6 1.0
CHB B:HEM500 3.4 42.6 1.0
CHC B:HEM500 3.5 44.6 1.0
CHA B:HEM500 3.5 42.8 1.0
C13 B:JRR800 4.1 55.9 1.0
C12 B:JRR800 4.1 54.7 1.0
CA B:CYS186 4.2 41.4 1.0
C3A B:HEM500 4.3 42.6 1.0
C3C B:HEM500 4.3 42.3 1.0
C2C B:HEM500 4.3 42.7 1.0
C2A B:HEM500 4.3 43.3 1.0
C14 B:JRR800 4.3 53.5 1.0
C2B B:HEM500 4.3 44.0 1.0
C3B B:HEM500 4.3 44.3 1.0
C2D B:HEM500 4.3 44.1 1.0
C3D B:HEM500 4.3 43.1 1.0
C11 B:JRR800 4.4 53.9 1.0
NE1 B:TRP180 4.4 45.2 1.0
F13 B:JRR800 4.5 57.6 1.0
C15 B:JRR800 4.6 52.3 1.0
C16 B:JRR800 4.6 52.9 1.0
N B:GLY188 4.9 42.5 1.0
C B:CYS186 5.0 40.8 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: Sun Aug 4 16:28:45 2024

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