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Iron in PDB 4upr: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-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''-{[(2S)-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''-{[(2S)-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''-{[(2S)-3-Aminopropane-1,2-Diyl] Bis(Oxymethanediylbenzene-3,1-Diyl)}Dithiophene-2-Carboximidamide, PDB code: 4upr 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) 39.35 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.160, 106.732, 157.560, 90.00, 90.00, 90.00
R / Rfree (%) 17.131 / 20.678

Other elements in 4upr:

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

Iron binding site 1 out of 2 in 4upr

Go back to Iron Binding Sites List in 4upr
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-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''-{[(2S)-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:Fe1483

b:30.3
occ:1.00
FE A:HEM1483 0.0 30.3 1.0
ND A:HEM1483 1.9 28.1 1.0
NA A:HEM1483 2.0 30.6 1.0
NC A:HEM1483 2.1 29.5 1.0
NB A:HEM1483 2.1 27.6 1.0
SG A:CYS186 2.5 31.8 1.0
C1D A:HEM1483 2.9 30.4 1.0
C4D A:HEM1483 2.9 28.6 1.0
C1A A:HEM1483 3.0 30.6 1.0
C4A A:HEM1483 3.0 28.2 1.0
C4C A:HEM1483 3.1 29.1 1.0
C1C A:HEM1483 3.1 28.1 1.0
C1B A:HEM1483 3.1 29.0 1.0
C4B A:HEM1483 3.1 29.2 1.0
CHD A:HEM1483 3.4 29.7 1.0
CHA A:HEM1483 3.4 29.2 1.0
CHB A:HEM1483 3.4 27.7 1.0
CB A:CYS186 3.5 28.3 1.0
CHC A:HEM1483 3.5 28.4 1.0
S01 A:7LN800 3.8 38.8 1.0
CA A:CYS186 4.2 28.6 1.0
C2D A:HEM1483 4.2 29.5 1.0
C3A A:HEM1483 4.2 28.5 1.0
C2A A:HEM1483 4.2 30.7 1.0
C3D A:HEM1483 4.2 29.5 1.0
C2C A:HEM1483 4.3 29.1 1.0
C3C A:HEM1483 4.3 29.3 1.0
C12 A:7LN800 4.3 31.2 1.0
C2B A:HEM1483 4.3 27.7 1.0
C3B A:HEM1483 4.4 29.3 1.0
NE1 A:TRP180 4.4 30.5 1.0
C05 A:7LN800 4.6 33.0 1.0
C02 A:7LN800 4.6 33.2 1.0
C06 A:7LN800 4.8 32.1 1.0
N A:GLY188 4.9 30.6 1.0
CD1 A:TRP180 4.9 29.8 1.0
C A:CYS186 4.9 28.2 1.0
C13 A:7LN800 5.0 29.5 1.0

Iron binding site 2 out of 2 in 4upr

Go back to Iron Binding Sites List in 4upr
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N,N''-{[(2S)-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''-{[(2S)-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:Fe1483

b:31.0
occ:1.00
FE B:HEM1483 0.0 31.0 1.0
ND B:HEM1483 1.9 31.1 1.0
NA B:HEM1483 2.0 30.6 1.0
NC B:HEM1483 2.1 32.4 1.0
NB B:HEM1483 2.1 29.8 1.0
SG B:CYS186 2.5 30.9 1.0
C4D B:HEM1483 3.0 30.3 1.0
C1D B:HEM1483 3.0 30.6 1.0
C1A B:HEM1483 3.0 30.1 1.0
C4A B:HEM1483 3.0 30.2 1.0
C4C B:HEM1483 3.0 29.0 1.0
C1B B:HEM1483 3.1 29.0 1.0
C4B B:HEM1483 3.1 31.9 1.0
C1C B:HEM1483 3.1 31.7 1.0
CHB B:HEM1483 3.4 30.0 1.0
CHD B:HEM1483 3.4 30.3 1.0
CHA B:HEM1483 3.4 29.9 1.0
CHC B:HEM1483 3.5 31.7 1.0
CB B:CYS186 3.5 30.8 1.0
S01 B:7LN800 3.9 39.0 1.0
C3A B:HEM1483 4.2 30.9 1.0
C2A B:HEM1483 4.2 32.2 1.0
C2D B:HEM1483 4.2 32.4 1.0
C3C B:HEM1483 4.2 30.0 1.0
C3D B:HEM1483 4.3 31.9 1.0
CA B:CYS186 4.3 30.7 1.0
C2C B:HEM1483 4.3 30.9 1.0
C2B B:HEM1483 4.3 30.3 1.0
C3B B:HEM1483 4.3 30.5 1.0
C12 B:7LN800 4.3 31.9 1.0
NE1 B:TRP180 4.4 31.8 1.0
C05 B:7LN800 4.6 34.7 1.0
C02 B:7LN800 4.6 33.9 1.0
N B:GLY188 4.8 29.2 1.0
C06 B:7LN800 4.9 32.8 1.0
CD1 B:TRP180 5.0 29.3 1.0
C13 B:7LN800 5.0 34.2 1.0
C B:CYS186 5.0 27.9 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: Sun Dec 13 15:49:42 2020

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