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Iron in PDB 3jww: 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: 3jww 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) 39.43 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.612, 107.134, 157.714, 90.00, 90.00, 90.00
R / Rfree (%) 21 / 28.4

Other elements in 3jww:

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) 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'S,4'S)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2- (3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3jww). 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: 3jww:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3jww

Go back to Iron Binding Sites List in 3jww
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:39.5
occ:1.00
 FE A:HEM500 0.0 39.5 1.0
NC A:HEM500 1.9 35.6 1.0
NA A:HEM500 2.0 36.6 1.0
ND A:HEM500 2.0 36.0 1.0
NB A:HEM500 2.2 37.3 1.0
SG A:CYS186 2.3 42.6 1.0
C4C A:HEM500 2.7 36.1 1.0
C1D A:HEM500 2.8 35.0 1.0
C1B A:HEM500 3.0 33.2 1.0
CHD A:HEM500 3.0 31.4 1.0
C4A A:HEM500 3.0 38.1 1.0
C1A A:HEM500 3.1 40.2 1.0
C4D A:HEM500 3.2 39.2 1.0
C1C A:HEM500 3.2 37.4 1.0
CHB A:HEM500 3.2 37.3 1.0
C4B A:HEM500 3.3 38.1 1.0
CB A:CYS186 3.5 36.6 1.0
CHA A:HEM500 3.6 37.3 1.0
CHC A:HEM500 3.7 40.2 1.0
C51 A:JI4800 4.0 36.7 1.0
C41 A:JI4800 4.0 38.8 1.0
C3C A:HEM500 4.0 36.1 1.0
C2D A:HEM500 4.2 38.3 1.0
C3A A:HEM500 4.2 38.2 1.0
C2C A:HEM500 4.3 31.7 1.0
C2B A:HEM500 4.3 39.2 1.0
CA A:CYS186 4.3 37.5 1.0
C2A A:HEM500 4.3 41.2 1.0
NE1 A:TRP180 4.3 32.2 1.0
C3D A:HEM500 4.3 40.0 1.0
C31 A:JI4800 4.4 37.5 1.0
C81 A:JI4800 4.4 33.3 1.0
C61 A:JI4800 4.4 40.4 1.0
C3B A:HEM500 4.4 39.3 1.0
C21 A:JI4800 4.7 39.1 1.0
N11 A:JI4800 4.7 36.2 1.0
N A:GLY188 4.9 40.1 1.0
N A:VAL187 4.9 36.8 1.0
C A:CYS186 5.0 38.0 1.0

Iron binding site 2 out of 2 in 3jww

Go back to Iron Binding Sites List in 3jww
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:42.9
occ:1.00
 FE B:HEM500 0.0 42.9 1.0
NC B:HEM500 2.0 39.6 1.0
ND B:HEM500 2.0 43.2 1.0
NB B:HEM500 2.0 41.0 1.0
NA B:HEM500 2.1 44.0 1.0
SG B:CYS186 2.3 40.6 1.0
C4C B:HEM500 3.0 38.0 1.0
C4D B:HEM500 3.0 46.1 1.0
C1B B:HEM500 3.0 42.0 1.0
C1D B:HEM500 3.0 44.7 1.0
C4B B:HEM500 3.1 40.9 1.0
C1C B:HEM500 3.1 41.2 1.0
C1A B:HEM500 3.1 45.2 1.0
C4A B:HEM500 3.1 43.7 1.0
CHD B:HEM500 3.4 43.2 1.0
CHA B:HEM500 3.4 46.1 1.0
CHB B:HEM500 3.5 44.2 1.0
CHC B:HEM500 3.5 43.9 1.0
CB B:CYS186 3.6 39.7 1.0
C41 B:JI4800 3.9 41.6 1.0
C51 B:JI4800 4.1 44.8 1.0
C81 B:JI4800 4.1 43.4 1.0
NE1 B:TRP180 4.2 44.7 1.0
CA B:CYS186 4.2 37.8 1.0
C2B B:HEM500 4.2 40.2 1.0
C3C B:HEM500 4.2 37.3 1.0
C3D B:HEM500 4.2 45.7 1.0
C3B B:HEM500 4.2 39.2 1.0
C31 B:JI4800 4.3 41.4 1.0
C2C B:HEM500 4.3 39.6 1.0
C2D B:HEM500 4.3 44.6 1.0
C2A B:HEM500 4.3 44.0 1.0
C3A B:HEM500 4.4 45.7 1.0
C61 B:JI4800 4.5 43.5 1.0
C21 B:JI4800 4.7 40.8 1.0
N B:VAL187 4.8 37.1 1.0
N B:GLY188 4.8 41.5 1.0
C B:CYS186 4.8 38.4 1.0
N11 B:JI4800 4.8 43.8 1.0
CD1 B:TRP180 4.9 43.9 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 13:39:23 2024

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