Atomistry » Iron » PDB 4ugt-4uq8 » 4upq
Atomistry »
  Iron »
    PDB 4ugt-4uq8 »
      4upq »

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: Sun Dec 13 15:49:41 2020

Last articles

Tb in 6TVY
Si in 6Y7O
Rh in 6WRM
Rh in 6WRL
Ni in 6Y8Z
Ni in 6Y8Y
Na in 6ZXZ
Na in 7ACG
Na in 6YLS
Na in 6Y8Z
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy