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Iron in PDB 3nli: Structure of Endothelial Nitric Oxide Synthase N368D Mutant 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 N368D Mutant 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 N368D Mutant 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 N368D Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nli was solved by S.L.Delker, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.70 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.959, 106.797, 156.628, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 20.3

Other elements in 3nli:

The structure of Structure of Endothelial Nitric Oxide Synthase N368D Mutant 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 N368D Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine (pdb code 3nli). 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 N368D Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nli:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nli

Go back to Iron Binding Sites List in 3nli
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase N368D Mutant 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 N368D Mutant 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:21.5
occ:1.00
 FE A:HEM500 0.0 21.5 1.0
NA A:HEM500 2.1 21.1 1.0
ND A:HEM500 2.1 20.8 1.0
NC A:HEM500 2.1 20.6 1.0
NB A:HEM500 2.1 20.5 1.0
SG A:CYS186 2.4 20.3 1.0
C1D A:HEM500 3.1 20.6 1.0
C1A A:HEM500 3.1 20.8 1.0
C4D A:HEM500 3.1 20.9 1.0
C4C A:HEM500 3.1 19.9 1.0
C4A A:HEM500 3.1 20.3 1.0
C1B A:HEM500 3.1 20.9 1.0
C1C A:HEM500 3.1 18.8 1.0
C4B A:HEM500 3.1 20.9 1.0
CB A:CYS186 3.3 18.6 1.0
CHD A:HEM500 3.4 21.1 1.0
CHA A:HEM500 3.4 19.9 1.0
CHB A:HEM500 3.4 20.3 1.0
CHC A:HEM500 3.5 19.1 1.0
CA A:CYS186 4.1 18.6 1.0
C13 A:JRR800 4.3 28.2 1.0
C2D A:HEM500 4.3 20.8 1.0
C2A A:HEM500 4.3 19.2 1.0
C3D A:HEM500 4.3 21.1 1.0
C3A A:HEM500 4.3 19.7 1.0
C2B A:HEM500 4.3 20.4 1.0
C3C A:HEM500 4.3 19.1 1.0
C3B A:HEM500 4.3 20.8 1.0
C2C A:HEM500 4.3 19.8 1.0
NE1 A:TRP180 4.4 18.3 1.0
C14 A:JRR800 4.4 28.8 1.0
C12 A:JRR800 4.4 29.3 1.0
C15 A:JRR800 4.7 28.8 1.0
C11 A:JRR800 4.7 30.3 1.0
F13 A:JRR800 4.7 27.8 1.0
N A:GLY188 4.8 18.1 1.0
C16 A:JRR800 4.8 29.5 1.0
C A:CYS186 4.8 18.6 1.0
CD1 A:TRP180 4.9 20.0 1.0
N A:VAL187 4.9 18.0 1.0

Iron binding site 2 out of 2 in 3nli

Go back to Iron Binding Sites List in 3nli
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase N368D Mutant 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 N368D Mutant 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:21.2
occ:1.00
 FE B:HEM500 0.0 21.2 1.0
ND B:HEM500 2.1 20.9 1.0
NC B:HEM500 2.1 20.2 1.0
NA B:HEM500 2.1 20.8 1.0
NB B:HEM500 2.1 20.5 1.0
SG B:CYS186 2.5 19.7 1.0
C4C B:HEM500 3.1 19.4 1.0
C1D B:HEM500 3.1 21.3 1.0
C1B B:HEM500 3.1 20.6 1.0
C4A B:HEM500 3.1 20.0 1.0
C1A B:HEM500 3.1 21.6 1.0
C4D B:HEM500 3.1 21.1 1.0
C1C B:HEM500 3.1 20.8 1.0
C4B B:HEM500 3.1 21.5 1.0
CB B:CYS186 3.3 19.2 1.0
CHD B:HEM500 3.4 20.4 1.0
CHB B:HEM500 3.5 21.1 1.0
CHC B:HEM500 3.5 20.8 1.0
CHA B:HEM500 3.5 20.4 1.0
CA B:CYS186 4.1 19.0 1.0
NE1 B:TRP180 4.2 20.4 1.0
C13 B:JRR800 4.3 29.8 1.0
C2B B:HEM500 4.3 20.7 1.0
C3C B:HEM500 4.3 19.1 1.0
C2A B:HEM500 4.3 20.7 1.0
C3A B:HEM500 4.3 21.0 1.0
C3B B:HEM500 4.3 21.0 1.0
C12 B:JRR800 4.3 29.9 1.0
C2C B:HEM500 4.3 19.1 1.0
C2D B:HEM500 4.3 19.9 1.0
C3D B:HEM500 4.3 20.5 1.0
C14 B:JRR800 4.4 28.6 1.0
C11 B:JRR800 4.5 29.2 1.0
C15 B:JRR800 4.6 27.8 1.0
C16 B:JRR800 4.7 28.4 1.0
F13 B:JRR800 4.7 29.2 1.0
N B:GLY188 4.8 19.7 1.0
C B:CYS186 4.8 18.8 1.0
CD1 B:TRP180 4.9 20.1 1.0
N B:VAL187 5.0 18.7 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: Tue Aug 5 04:47:14 2025

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