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Iron in PDB 3jwy: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,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'R,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'R,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'R,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3jwy 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) 44.20 / 2.24
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.107, 106.927, 157.089, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 21.7

Other elements in 3jwy:

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

Iron binding site 1 out of 2 in 3jwy

Go back to Iron Binding Sites List in 3jwy
Iron binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,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'R,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:24.4
occ:1.00
 FE A:HEM500 0.0 24.4 1.0
NB A:HEM500 2.0 22.3 1.0
ND A:HEM500 2.1 24.6 1.0
NC A:HEM500 2.1 25.6 1.0
NA A:HEM500 2.1 24.3 1.0
SG A:CYS186 2.4 22.8 1.0
C4C A:HEM500 3.0 25.5 1.0
C1D A:HEM500 3.0 26.7 1.0
C1B A:HEM500 3.1 23.0 1.0
C4B A:HEM500 3.1 24.3 1.0
C4D A:HEM500 3.1 26.6 1.0
C1C A:HEM500 3.1 23.7 1.0
C4A A:HEM500 3.1 23.2 1.0
C1A A:HEM500 3.1 23.8 1.0
CB A:CYS186 3.3 23.1 1.0
CHD A:HEM500 3.4 25.1 1.0
CHB A:HEM500 3.5 23.1 1.0
CHA A:HEM500 3.5 24.2 1.0
CHC A:HEM500 3.5 23.2 1.0
C41 A:J11800 4.0 24.8 1.0
CA A:CYS186 4.1 22.5 1.0
C31 A:J11800 4.2 24.1 1.0
C51 A:J11800 4.2 24.9 1.0
C2B A:HEM500 4.3 22.1 1.0
C3C A:HEM500 4.3 25.5 1.0
C3B A:HEM500 4.3 23.6 1.0
C2D A:HEM500 4.3 26.0 1.0
NE1 A:TRP180 4.3 23.9 1.0
C3D A:HEM500 4.3 26.5 1.0
C2C A:HEM500 4.3 23.8 1.0
C3A A:HEM500 4.4 24.1 1.0
C2A A:HEM500 4.4 24.5 1.0
C81 A:J11800 4.5 22.8 1.0
C21 A:J11800 4.5 25.8 1.0
C61 A:J11800 4.5 26.0 1.0
N11 A:J11800 4.7 24.1 1.0
N A:GLY188 4.8 22.5 1.0
C A:CYS186 4.9 22.6 1.0
CD1 A:TRP180 4.9 24.6 1.0
N A:VAL187 5.0 21.9 1.0

Iron binding site 2 out of 2 in 3jwy

Go back to Iron Binding Sites List in 3jwy
Iron binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'R,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'R,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:26.5
occ:1.00
 FE B:HEM500 0.0 26.5 1.0
NB B:HEM500 2.0 24.6 1.0
NA B:HEM500 2.1 26.5 1.0
ND B:HEM500 2.1 27.3 1.0
NC B:HEM500 2.1 24.7 1.0
SG B:CYS186 2.4 24.0 1.0
C1B B:HEM500 3.0 24.6 1.0
C4A B:HEM500 3.1 26.1 1.0
C4B B:HEM500 3.1 25.2 1.0
C1A B:HEM500 3.1 27.7 1.0
C4D B:HEM500 3.1 28.4 1.0
C1D B:HEM500 3.1 27.7 1.0
C1C B:HEM500 3.2 26.0 1.0
C4C B:HEM500 3.2 25.9 1.0
CHB B:HEM500 3.4 25.5 1.0
CB B:CYS186 3.4 22.7 1.0
CHA B:HEM500 3.5 26.8 1.0
CHC B:HEM500 3.5 25.7 1.0
CHD B:HEM500 3.5 27.1 1.0
C41 B:J11800 4.0 29.6 1.0
C31 B:J11800 4.0 30.5 1.0
CA B:CYS186 4.2 23.1 1.0
C51 B:J11800 4.3 29.5 1.0
C2B B:HEM500 4.3 24.3 1.0
C3B B:HEM500 4.3 24.3 1.0
NE1 B:TRP180 4.3 24.3 1.0
C3A B:HEM500 4.3 26.5 1.0
C2A B:HEM500 4.3 27.6 1.0
C21 B:J11800 4.3 31.8 1.0
C3D B:HEM500 4.4 29.1 1.0
C2D B:HEM500 4.4 27.4 1.0
C81 B:J11800 4.4 28.8 1.0
C2C B:HEM500 4.4 26.1 1.0
C3C B:HEM500 4.4 26.3 1.0
C61 B:J11800 4.6 28.5 1.0
N11 B:J11800 4.6 30.3 1.0
N B:GLY188 4.9 24.1 1.0
C B:CYS186 4.9 23.0 1.0
CD1 B:TRP180 4.9 24.2 1.0
N B:VAL187 4.9 22.9 1.0

Reference:

S.L.Delker, H.Ji, H.Li, J.Jamal, J.Fang, F.Xue, R.B.Silverman, T.L.Poulos. Unexpected Binding Modes of Nitric Oxide Synthase Inhibitors Effective in the Prevention of A Cerebral Palsy Phenotype in An Animal Model. J.Am.Chem.Soc. V. 132 5437 2010.
ISSN: ISSN 0002-7863
PubMed: 20337441
DOI: 10.1021/JA910228A
Page generated: Sun Aug 4 13:39:53 2024

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