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Iron in PDB 3nlf: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'S)-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'S)-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'S)-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'S)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nlf 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) 38.19 / 2.32
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.121, 107.051, 157.310, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 22.4

Other elements in 3nlf:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'S)-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'S)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine (pdb code 3nlf). 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'S)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nlf:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nlf

Go back to Iron Binding Sites List in 3nlf
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'S)-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'S)-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:25.8
occ:1.00
 FE A:HEM500 0.0 25.8 1.0
NB A:HEM500 2.0 22.3 1.0
NA A:HEM500 2.0 24.9 1.0
ND A:HEM500 2.1 26.2 1.0
NC A:HEM500 2.1 25.1 1.0
SG A:CYS186 2.4 25.7 1.0
C1B A:HEM500 3.0 22.6 1.0
C4A A:HEM500 3.0 24.4 1.0
C4C A:HEM500 3.1 24.7 1.0
C1D A:HEM500 3.1 26.1 1.0
C1A A:HEM500 3.1 26.0 1.0
C4D A:HEM500 3.1 26.9 1.0
C4B A:HEM500 3.1 23.7 1.0
C1C A:HEM500 3.2 23.4 1.0
CB A:CYS186 3.3 24.0 1.0
CHB A:HEM500 3.3 24.5 1.0
CHD A:HEM500 3.4 26.1 1.0
CHA A:HEM500 3.4 26.5 1.0
CHC A:HEM500 3.5 24.0 1.0
C4A A:JRS800 4.0 23.7 1.0
C3A A:JRS800 4.1 21.2 1.0
CA A:CYS186 4.1 23.5 1.0
C2B A:HEM500 4.2 23.9 1.0
C5A A:JRS800 4.2 22.8 1.0
C3A A:HEM500 4.3 24.4 1.0
C2A A:HEM500 4.3 26.6 1.0
C3B A:HEM500 4.3 25.3 1.0
C2D A:HEM500 4.3 26.2 1.0
C3D A:HEM500 4.3 26.8 1.0
NE1 A:TRP180 4.3 23.5 1.0
C3C A:HEM500 4.3 25.1 1.0
C2C A:HEM500 4.4 24.3 1.0
C2A A:JRS800 4.4 25.6 1.0
C8A A:JRS800 4.5 21.3 1.0
C6A A:JRS800 4.5 25.4 1.0
N1A A:JRS800 4.6 23.6 1.0
N A:GLY188 4.8 23.9 1.0
CD1 A:TRP180 4.9 23.9 1.0
C A:CYS186 4.9 23.8 1.0

Iron binding site 2 out of 2 in 3nlf

Go back to Iron Binding Sites List in 3nlf
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'R,4'S)-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'S)-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:26.6
occ:1.00
 FE B:HEM500 0.0 26.6 1.0
NB B:HEM500 2.0 24.1 1.0
NA B:HEM500 2.1 27.2 1.0
ND B:HEM500 2.1 27.9 1.0
NC B:HEM500 2.1 26.1 1.0
SG B:CYS186 2.4 24.5 1.0
C1B B:HEM500 3.1 24.0 1.0
C4B B:HEM500 3.1 25.8 1.0
C4A B:HEM500 3.1 26.7 1.0
C1A B:HEM500 3.1 28.4 1.0
C4D B:HEM500 3.1 28.9 1.0
C4C B:HEM500 3.1 27.4 1.0
C1C B:HEM500 3.1 27.4 1.0
C1D B:HEM500 3.1 28.8 1.0
CHB B:HEM500 3.4 24.6 1.0
CHA B:HEM500 3.5 28.5 1.0
CHC B:HEM500 3.5 26.9 1.0
CB B:CYS186 3.5 23.5 1.0
CHD B:HEM500 3.5 28.1 1.0
C4A B:JRS800 3.9 32.4 1.0
C3A B:JRS800 4.0 31.2 1.0
C5A B:JRS800 4.2 33.8 1.0
CA B:CYS186 4.2 23.6 1.0
C8A B:JRS800 4.2 33.0 1.0
C2B B:HEM500 4.3 23.0 1.0
C3B B:HEM500 4.3 23.6 1.0
C2A B:HEM500 4.3 28.4 1.0
C3A B:HEM500 4.3 27.2 1.0
C3D B:HEM500 4.3 28.9 1.0
C3C B:HEM500 4.3 27.5 1.0
C2C B:HEM500 4.3 27.8 1.0
NE1 B:TRP180 4.3 24.3 1.0
C2A B:JRS800 4.4 31.5 1.0
C2D B:HEM500 4.4 28.5 1.0
C6A B:JRS800 4.5 32.9 1.0
N1A B:JRS800 4.6 31.7 1.0
N B:GLY188 4.8 25.2 1.0
C B:CYS186 4.9 23.7 1.0
CD1 B:TRP180 5.0 25.5 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 16:28:53 2024

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