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Iron in PDB 3nld: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,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'S,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'S,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'S,4'S)-3'-[2"-(3'''-Fluorophenethylamino) Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin-2-Amine, PDB code: 3nld 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) 36.92 / 2.29
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.397, 106.885, 157.369, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 29.2

Other elements in 3nld:

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

Iron binding site 1 out of 2 in 3nld

Go back to Iron Binding Sites List in 3nld
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,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'S,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:47.8
occ:1.00
 FE A:HEM500 0.0 47.8 1.0
NC A:HEM500 1.9 45.6 1.0
NA A:HEM500 1.9 47.6 1.0
NB A:HEM500 2.1 50.4 1.0
ND A:HEM500 2.2 48.3 1.0
SG A:CYS186 2.3 47.7 1.0
C4C A:HEM500 2.9 43.9 1.0
C4A A:HEM500 2.9 49.5 1.0
C1A A:HEM500 3.0 51.0 1.0
C1D A:HEM500 3.0 45.1 1.0
C1B A:HEM500 3.1 47.9 1.0
C1C A:HEM500 3.1 47.0 1.0
C4B A:HEM500 3.2 49.6 1.0
C4D A:HEM500 3.2 47.9 1.0
CHD A:HEM500 3.2 43.8 1.0
CB A:CYS186 3.3 47.0 1.0
CHB A:HEM500 3.3 49.4 1.0
CHA A:HEM500 3.5 48.1 1.0
CHC A:HEM500 3.5 49.9 1.0
C4A A:JSS800 4.1 46.7 1.0
CA A:CYS186 4.1 46.3 1.0
C3C A:HEM500 4.1 44.0 1.0
C3A A:HEM500 4.1 49.8 1.0
C2A A:HEM500 4.2 50.2 1.0
C2C A:HEM500 4.2 45.8 1.0
C5A A:JSS800 4.2 47.8 1.0
C2B A:HEM500 4.3 49.7 1.0
C3A A:JSS800 4.3 47.0 1.0
C2D A:HEM500 4.3 46.1 1.0
NE1 A:TRP180 4.3 39.4 1.0
C3B A:HEM500 4.4 49.8 1.0
C8A A:JSS800 4.4 40.5 1.0
C3D A:HEM500 4.4 46.8 1.0
N A:GLY188 4.5 48.8 1.0
C6A A:JSS800 4.6 49.0 1.0
C2A A:JSS800 4.7 49.5 1.0
CA A:GLY188 4.7 49.8 1.0
C A:CYS186 4.8 45.8 1.0
N1A A:JSS800 4.8 48.5 1.0
N A:VAL187 4.8 46.9 1.0
CD1 A:TRP180 4.9 44.9 1.0

Iron binding site 2 out of 2 in 3nld

Go back to Iron Binding Sites List in 3nld
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with 6-{{(3'S,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'S,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:51.5
occ:1.00
 FE B:HEM500 0.0 51.5 1.0
NC B:HEM500 1.9 46.0 1.0
NA B:HEM500 1.9 49.3 1.0
NB B:HEM500 2.0 44.7 1.0
ND B:HEM500 2.1 49.3 1.0
SG B:CYS186 2.4 53.9 1.0
C4C B:HEM500 2.9 48.9 1.0
C4A B:HEM500 3.0 48.4 1.0
C1B B:HEM500 3.0 41.8 1.0
C1A B:HEM500 3.0 50.7 1.0
C1C B:HEM500 3.1 47.6 1.0
C1D B:HEM500 3.1 49.3 1.0
C4B B:HEM500 3.1 45.2 1.0
C4D B:HEM500 3.1 51.4 1.0
CHD B:HEM500 3.3 50.4 1.0
CHB B:HEM500 3.4 44.8 1.0
CHA B:HEM500 3.5 52.7 1.0
CHC B:HEM500 3.5 48.2 1.0
CB B:CYS186 3.7 50.3 1.0
C4A B:JSS800 3.9 37.9 1.0
C3A B:JSS800 4.1 40.5 1.0
C5A B:JSS800 4.1 35.6 1.0
C3C B:HEM500 4.2 48.2 1.0
C8A B:JSS800 4.2 35.4 1.0
C2B B:HEM500 4.2 44.0 1.0
C3A B:HEM500 4.2 47.6 1.0
C2A B:HEM500 4.2 48.5 1.0
NE1 B:TRP180 4.2 49.5 1.0
CA B:CYS186 4.3 49.2 1.0
C2C B:HEM500 4.3 45.4 1.0
C3B B:HEM500 4.3 44.8 1.0
C2D B:HEM500 4.3 47.4 1.0
C3D B:HEM500 4.4 48.5 1.0
C6A B:JSS800 4.5 36.9 1.0
C2A B:JSS800 4.5 41.3 1.0
N1A B:JSS800 4.6 42.6 1.0
N B:GLY188 4.9 47.9 1.0
CE2 B:TRP180 5.0 49.2 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 16:28:40 2024

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