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Iron in PDB 4upt: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-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'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide, PDB code: 4upt 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) 39.45 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.045, 106.702, 157.674, 90.00, 90.00, 90.00
R / Rfree (%) 18.258 / 23.641

Other elements in 4upt:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-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'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide (pdb code 4upt). 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'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide, PDB code: 4upt:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4upt

Go back to Iron Binding Sites List in 4upt
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-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'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:36.8
occ:1.00
FE A:HEM500 0.0 36.8 1.0
ND A:HEM500 1.9 34.4 1.0
NA A:HEM500 2.0 37.6 1.0
NC A:HEM500 2.0 33.6 1.0
NB A:HEM500 2.1 31.2 1.0
SG A:CYS186 2.4 44.5 1.0
C4D A:HEM500 3.0 34.3 1.0
C1D A:HEM500 3.0 31.5 1.0
C4C A:HEM500 3.0 35.9 1.0
C4A A:HEM500 3.0 39.4 1.0
C1A A:HEM500 3.0 40.6 1.0
C1C A:HEM500 3.0 34.3 1.0
C1B A:HEM500 3.0 33.1 1.0
C4B A:HEM500 3.1 34.8 1.0
CHD A:HEM500 3.4 31.4 1.0
CHB A:HEM500 3.4 35.1 1.0
CHA A:HEM500 3.4 35.3 1.0
CB A:CYS186 3.5 37.9 1.0
CHC A:HEM500 3.5 35.8 1.0
S01 A:PQW800 3.7 48.4 1.0
C3C A:HEM500 4.2 34.9 1.0
C2C A:HEM500 4.2 32.1 1.0
C3A A:HEM500 4.2 40.1 1.0
CA A:CYS186 4.2 37.1 1.0
C2A A:HEM500 4.2 36.6 1.0
C2D A:HEM500 4.2 36.0 1.0
C3D A:HEM500 4.2 36.1 1.0
C2B A:HEM500 4.3 36.6 1.0
NE1 A:TRP180 4.3 36.4 1.0
C3B A:HEM500 4.4 35.9 1.0
C02 A:PQW800 4.5 40.6 1.0
C05 A:PQW800 4.5 41.8 1.0
C16 A:PQW800 4.6 43.8 1.0
N A:GLY188 4.8 41.8 1.0
C06 A:PQW800 4.8 42.8 1.0
CD1 A:TRP180 4.9 34.7 1.0
C A:CYS186 5.0 41.9 1.0

Iron binding site 2 out of 2 in 4upt

Go back to Iron Binding Sites List in 4upt
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-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'-[4-[[(2S,4R)-4-[3-[(C-Thiophen-2- Ylcarbonimidoyl)Amino]Phenoxy]Pyrrolidin-2- Yl]Methoxy]Phenyl]Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:42.3
occ:1.00
FE B:HEM500 0.0 42.3 1.0
ND B:HEM500 1.9 41.7 1.0
NA B:HEM500 2.0 44.8 1.0
NB B:HEM500 2.1 37.0 1.0
NC B:HEM500 2.1 37.1 1.0
SG B:CYS186 2.4 40.8 1.0
C1D B:HEM500 2.9 40.2 1.0
C4D B:HEM500 3.0 43.6 1.0
C4A B:HEM500 3.0 42.7 1.0
C4C B:HEM500 3.0 35.6 1.0
C1A B:HEM500 3.0 42.7 1.0
C1B B:HEM500 3.0 39.9 1.0
C4B B:HEM500 3.1 39.0 1.0
C1C B:HEM500 3.1 37.7 1.0
CHD B:HEM500 3.4 39.0 1.0
CHB B:HEM500 3.4 41.9 1.0
CHA B:HEM500 3.5 36.1 1.0
CHC B:HEM500 3.5 38.7 1.0
CB B:CYS186 3.6 39.0 1.0
S01 B:PQW800 3.7 47.6 1.0
C2D B:HEM500 4.2 41.0 1.0
C2A B:HEM500 4.2 46.7 1.0
C3A B:HEM500 4.2 47.6 1.0
C3D B:HEM500 4.2 41.8 1.0
C3C B:HEM500 4.2 38.7 1.0
C2C B:HEM500 4.3 37.1 1.0
C2B B:HEM500 4.3 40.0 1.0
CA B:CYS186 4.3 38.2 1.0
C3B B:HEM500 4.3 38.0 1.0
NE1 B:TRP180 4.4 35.2 1.0
C05 B:PQW800 4.5 43.0 1.0
C02 B:PQW800 4.6 45.2 1.0
C16 B:PQW800 4.6 43.7 1.0
C06 B:PQW800 4.8 40.5 1.0
N B:GLY188 4.8 36.2 1.0
CD1 B:TRP180 4.9 35.6 1.0
N B:VAL187 5.0 35.6 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 15:49:46 2020

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