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Iron in PDB 4upq: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N',N'-{[(2R)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N',N'-{[(2R)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N',N'-{[(2R)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N',N'-{[(2R)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide, PDB code: 4upq was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.88 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.633, 106.011, 156.641, 90.00, 90.00, 90.00
R / Rfree (%) 16.77 / 20.92

Other elements in 4upq:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N',N'-{[(2R)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N',N'-{[(2R)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide (pdb code 4upq). 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N',N'-{[(2R)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide, PDB code: 4upq:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4upq

Go back to Iron Binding Sites List in 4upq
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N',N'-{[(2R)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N',N'-{[(2R)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:30.1
occ:1.00
 FE A:HEM500 0.0 30.1 1.0
ND A:HEM500 1.9 32.0 1.0
NA A:HEM500 2.0 31.4 1.0
NC A:HEM500 2.1 30.3 1.0
NB A:HEM500 2.1 29.6 1.0
SG A:CYS186 2.5 30.2 1.0
C1D A:HEM500 3.0 30.1 1.0
C4D A:HEM500 3.0 28.4 1.0
C1A A:HEM500 3.0 30.6 1.0
C4A A:HEM500 3.0 32.2 1.0
C4C A:HEM500 3.0 31.0 1.0
C1B A:HEM500 3.1 29.0 1.0
C4B A:HEM500 3.1 29.6 1.0
C1C A:HEM500 3.1 30.3 1.0
CHD A:HEM500 3.4 30.8 1.0
CHA A:HEM500 3.4 29.6 1.0
CHB A:HEM500 3.4 31.4 1.0
CB A:CYS186 3.5 25.5 1.0
CHC A:HEM500 3.5 28.1 1.0
S01 A:I5U800 3.8 36.5 1.0
CA A:CYS186 4.1 26.9 1.0
C2A A:HEM500 4.2 28.8 1.0
C3A A:HEM500 4.2 30.1 1.0
C2D A:HEM500 4.2 33.0 1.0
C3D A:HEM500 4.2 30.7 1.0
C3C A:HEM500 4.3 30.8 1.0
C2C A:HEM500 4.3 27.6 1.0
C12 A:I5U800 4.3 31.5 1.0
C2B A:HEM500 4.3 30.2 1.0
C3B A:HEM500 4.3 29.3 1.0
NE1 A:TRP180 4.3 28.2 1.0
C05 A:I5U800 4.6 32.1 1.0
C02 A:I5U800 4.6 28.2 1.0
N A:GLY188 4.7 28.1 1.0
C06 A:I5U800 4.8 31.8 1.0
C A:CYS186 4.9 27.4 1.0
CD1 A:TRP180 4.9 28.4 1.0
C13 A:I5U800 5.0 29.4 1.0
N A:VAL187 5.0 28.0 1.0

Iron binding site 2 out of 2 in 4upq

Go back to Iron Binding Sites List in 4upq
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N',N'-{[(2R)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N',N'-{[(2R)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:29.9
occ:1.00
 FE B:HEM500 0.0 29.9 1.0
ND B:HEM500 1.9 28.4 1.0
NA B:HEM500 2.0 30.6 1.0
NB B:HEM500 2.1 28.0 1.0
NC B:HEM500 2.1 27.9 1.0
SG B:CYS186 2.5 30.4 1.0
C1D B:HEM500 2.9 28.0 1.0
C4D B:HEM500 2.9 30.0 1.0
C4A B:HEM500 3.0 28.9 1.0
C1A B:HEM500 3.0 32.0 1.0
C4C B:HEM500 3.0 28.4 1.0
C1B B:HEM500 3.0 29.4 1.0
C4B B:HEM500 3.1 30.3 1.0
C1C B:HEM500 3.1 28.6 1.0
CB B:CYS186 3.4 27.6 1.0
CHD B:HEM500 3.4 28.4 1.0
CHB B:HEM500 3.4 28.8 1.0
CHA B:HEM500 3.4 30.5 1.0
CHC B:HEM500 3.5 28.9 1.0
S01 B:I5U800 3.8 36.7 1.0
CA B:CYS186 4.2 29.9 1.0
C2D B:HEM500 4.2 28.4 1.0
C3D B:HEM500 4.2 29.6 1.0
C3A B:HEM500 4.2 32.0 1.0
C2A B:HEM500 4.2 32.0 1.0
C3C B:HEM500 4.2 30.8 1.0
C2C B:HEM500 4.3 30.0 1.0
C2B B:HEM500 4.3 30.7 1.0
C12 B:I5U800 4.3 31.1 1.0
C3B B:HEM500 4.3 28.4 1.0
NE1 B:TRP180 4.3 29.5 1.0
C02 B:I5U800 4.6 30.9 1.0
C05 B:I5U800 4.6 32.0 1.0
N B:GLY188 4.8 29.2 1.0
C06 B:I5U800 4.9 31.3 1.0
CD1 B:TRP180 4.9 27.9 1.0
C B:CYS186 4.9 27.7 1.0
C13 B:I5U800 5.0 30.8 1.0

Reference:

Q.Jing, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Combination of Chiral Linkers with Thiophenecarboximidamide Heads to Improve the Selectivity of Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem.Lett. V. 24 4504 2014.
ISSN: ISSN 0960-894X
PubMed: 25149509
DOI: 10.1016/J.BMCL.2014.07.079
Page generated: Tue Aug 5 16:04:10 2025

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