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Iron in PDB 3nlu: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3nlu was solved by F.Xue, H.Li, J.Fang, S.L.Delker, 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) 37.39 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.976, 107.015, 156.845, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 25.4

Other elements in 3nlu:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride also contains other interesting chemical elements:

Fluorine (F) 6 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 N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3nlu). 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 N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3nlu:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nlu

Go back to Iron Binding Sites List in 3nlu
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride


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 N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:22.3
occ:1.00
 FE A:HEM500 0.0 22.3 1.0
ND A:HEM500 2.0 20.8 1.0
NC A:HEM500 2.0 21.1 1.0
NB A:HEM500 2.0 20.6 1.0
NA A:HEM500 2.1 21.4 1.0
SG A:CYS186 2.3 20.9 1.0
C4D A:HEM500 3.0 22.7 1.0
C1C A:HEM500 3.0 20.0 1.0
C4B A:HEM500 3.0 22.3 1.0
C1D A:HEM500 3.0 21.2 1.0
C4C A:HEM500 3.0 20.3 1.0
C1A A:HEM500 3.1 22.3 1.0
C1B A:HEM500 3.1 20.8 1.0
C4A A:HEM500 3.1 20.2 1.0
CB A:CYS186 3.3 19.7 1.0
CHA A:HEM500 3.3 22.9 1.0
CHC A:HEM500 3.4 21.2 1.0
CHD A:HEM500 3.4 19.8 1.0
CHB A:HEM500 3.5 21.5 1.0
C14 A:3XB800 3.9 47.3 1.0
C13 A:3XB800 4.1 46.3 1.0
CA A:CYS186 4.1 19.6 1.0
C3D A:HEM500 4.2 22.3 1.0
C2C A:HEM500 4.2 19.4 1.0
C3C A:HEM500 4.2 20.1 1.0
C2D A:HEM500 4.3 21.2 1.0
F13 A:3XB800 4.3 44.1 1.0
C3B A:HEM500 4.3 22.6 1.0
C2A A:HEM500 4.3 22.4 1.0
C2B A:HEM500 4.3 21.9 1.0
C15 A:3XB800 4.3 48.4 1.0
C3A A:HEM500 4.3 21.4 1.0
NE1 A:TRP180 4.5 20.6 1.0
C12 A:3XB800 4.6 47.7 1.0
C16 A:3XB800 4.9 49.2 1.0
C A:CYS186 4.9 19.7 1.0
N A:GLY188 5.0 19.6 1.0

Iron binding site 2 out of 2 in 3nlu

Go back to Iron Binding Sites List in 3nlu
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride


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 N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:20.4
occ:1.00
 FE B:HEM500 0.0 20.4 1.0
NB B:HEM500 2.0 16.9 1.0
NC B:HEM500 2.0 19.3 1.0
NA B:HEM500 2.0 19.8 1.0
ND B:HEM500 2.1 21.6 1.0
SG B:CYS186 2.4 21.6 1.0
C1C B:HEM500 2.9 19.6 1.0
C4B B:HEM500 3.0 16.9 1.0
C1A B:HEM500 3.0 22.0 1.0
C1B B:HEM500 3.0 18.4 1.0
C4C B:HEM500 3.0 21.1 1.0
C4A B:HEM500 3.0 19.7 1.0
C4D B:HEM500 3.1 22.2 1.0
C1D B:HEM500 3.1 23.4 1.0
CHC B:HEM500 3.3 19.4 1.0
CHB B:HEM500 3.4 19.2 1.0
CHA B:HEM500 3.4 21.4 1.0
CHD B:HEM500 3.5 23.0 1.0
CB B:CYS186 3.6 20.5 1.0
C14 B:3XB800 4.0 43.9 1.0
C13 B:3XB800 4.1 44.4 1.0
C2C B:HEM500 4.2 20.0 1.0
C3C B:HEM500 4.2 21.7 1.0
CA B:CYS186 4.2 20.1 1.0
C3B B:HEM500 4.2 17.6 1.0
C2A B:HEM500 4.2 21.8 1.0
C2B B:HEM500 4.2 18.2 1.0
C3A B:HEM500 4.3 20.6 1.0
F13 B:3XB800 4.3 45.0 1.0
NE1 B:TRP180 4.3 19.9 1.0
C3D B:HEM500 4.4 24.0 1.0
C2D B:HEM500 4.4 23.4 1.0
C15 B:3XB800 4.5 44.8 1.0
C12 B:3XB800 4.5 46.6 1.0
N B:GLY188 4.9 20.1 1.0
CD1 B:TRP180 4.9 21.3 1.0
C11 B:3XB800 4.9 49.3 1.0
C16 B:3XB800 4.9 47.3 1.0
C B:CYS186 5.0 20.1 1.0

Reference:

F.Xue, H.Li, S.L.Delker, J.Fang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Potent, Highly Selective, and Orally Bioavailable Gem-Difluorinated Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. J.Am.Chem.Soc. V. 132 14229 2010.
ISSN: ISSN 0002-7863
PubMed: 20843082
DOI: 10.1021/JA106175Q
Page generated: Sun Aug 4 16:32:14 2024

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