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Iron in PDB 3nlt: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-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'S,4'S)-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'S,4'S)-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'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3nlt 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) 36.85 / 2.74
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.910, 106.905, 157.024, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 26.2

Other elements in 3nlt:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-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) 4 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'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3nlt). 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'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3nlt:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3nlt

Go back to Iron Binding Sites List in 3nlt
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-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'S,4'S)-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:28.0
occ:1.00
 FE A:HEM500 0.0 28.0 1.0
NB A:HEM500 1.9 23.8 1.0
NC A:HEM500 2.0 25.3 1.0
ND A:HEM500 2.0 26.8 1.0
NA A:HEM500 2.1 26.3 1.0
SG A:CYS186 2.4 28.5 1.0
C1B A:HEM500 3.0 24.3 1.0
C4B A:HEM500 3.0 25.9 1.0
C4C A:HEM500 3.0 26.8 1.0
C1D A:HEM500 3.0 28.9 1.0
C1C A:HEM500 3.0 24.1 1.0
C4A A:HEM500 3.1 26.4 1.0
C4D A:HEM500 3.1 30.9 1.0
C1A A:HEM500 3.1 27.6 1.0
CB A:CYS186 3.2 29.9 1.0
CHD A:HEM500 3.3 27.9 1.0
CHB A:HEM500 3.4 25.4 1.0
CHC A:HEM500 3.4 23.6 1.0
CHA A:HEM500 3.5 28.4 1.0
C4A A:3XF800 3.8 32.3 1.0
C5A A:3XF800 3.8 34.3 1.0
CA A:CYS186 4.1 29.0 1.0
C3A A:3XF800 4.2 33.6 1.0
C8A A:3XF800 4.2 27.8 1.0
C3B A:HEM500 4.2 26.4 1.0
C3C A:HEM500 4.2 27.8 1.0
C2B A:HEM500 4.2 26.0 1.0
C6A A:3XF800 4.2 38.0 1.0
C2C A:HEM500 4.2 26.3 1.0
C2D A:HEM500 4.3 30.2 1.0
C3A A:HEM500 4.3 28.4 1.0
C3D A:HEM500 4.3 32.4 1.0
C2A A:HEM500 4.3 31.0 1.0
NE1 A:TRP180 4.4 23.6 1.0
C2A A:3XF800 4.5 35.9 1.0
N1A A:3XF800 4.5 37.0 1.0
N A:GLY188 4.8 27.7 1.0
C A:CYS186 4.9 29.2 1.0
N6A A:3XF800 4.9 40.0 1.0
CD1 A:TRP180 5.0 27.0 1.0

Iron binding site 2 out of 2 in 3nlt

Go back to Iron Binding Sites List in 3nlt
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-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'S,4'S)-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:30.8
occ:1.00
 FE B:HEM500 0.0 30.8 1.0
NB B:HEM500 2.0 29.4 1.0
NC B:HEM500 2.0 29.1 1.0
ND B:HEM500 2.0 31.8 1.0
NA B:HEM500 2.1 30.1 1.0
SG B:CYS186 2.4 28.2 1.0
C4C B:HEM500 3.0 30.0 1.0
C4B B:HEM500 3.0 31.2 1.0
C1D B:HEM500 3.0 32.0 1.0
C1B B:HEM500 3.0 29.0 1.0
C1C B:HEM500 3.1 29.6 1.0
C4A B:HEM500 3.1 30.2 1.0
C4D B:HEM500 3.1 32.5 1.0
C1A B:HEM500 3.1 30.5 1.0
CHD B:HEM500 3.4 31.9 1.0
CHB B:HEM500 3.4 29.9 1.0
CHC B:HEM500 3.4 30.8 1.0
CHA B:HEM500 3.4 32.1 1.0
CB B:CYS186 3.6 31.4 1.0
C4A B:3XF800 3.7 46.2 1.0
C5A B:3XF800 3.8 46.3 1.0
C3A B:3XF800 4.0 47.3 1.0
C8A B:3XF800 4.0 45.1 1.0
CA B:CYS186 4.2 30.5 1.0
C3C B:HEM500 4.2 31.3 1.0
C2C B:HEM500 4.3 30.7 1.0
C3B B:HEM500 4.3 30.5 1.0
C2B B:HEM500 4.3 29.5 1.0
C6A B:3XF800 4.3 47.8 1.0
C3A B:HEM500 4.3 30.6 1.0
C2D B:HEM500 4.3 30.7 1.0
C3D B:HEM500 4.3 31.3 1.0
C2A B:HEM500 4.3 31.6 1.0
C2A B:3XF800 4.4 47.8 1.0
NE1 B:TRP180 4.5 28.3 1.0
N1A B:3XF800 4.5 48.1 1.0
N B:VAL187 4.9 29.2 1.0
N B:GLY188 4.9 28.5 1.0
C B:CYS186 4.9 30.4 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 16:31:24 2024

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