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Iron in PDB 6cie: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide, PDB code: 6cie was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.99 / 1.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.520, 152.230, 108.800, 90.00, 90.48, 90.00
R / Rfree (%) 21.2 / 26.2

Other elements in 6cie:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Gadolinium (Gd) 4 atoms
Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide (pdb code 6cie). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide, PDB code: 6cie:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6cie

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Iron binding site 1 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:50.4
occ:1.00
FE A:HEM501 0.0 50.4 1.0
ND A:HEM501 2.0 63.1 1.0
NC A:HEM501 2.1 71.7 1.0
NA A:HEM501 2.1 59.7 1.0
NB A:HEM501 2.1 60.1 1.0
SG A:CYS184 2.3 46.6 1.0
C1D A:HEM501 3.0 74.3 1.0
C4D A:HEM501 3.0 65.8 1.0
C4C A:HEM501 3.1 69.1 1.0
C1B A:HEM501 3.1 66.4 1.0
C4A A:HEM501 3.1 59.3 1.0
C1A A:HEM501 3.1 56.6 1.0
C1C A:HEM501 3.1 72.0 1.0
C4B A:HEM501 3.1 64.4 1.0
CB A:CYS184 3.4 42.9 1.0
CHD A:HEM501 3.4 69.8 1.0
CHA A:HEM501 3.4 58.5 1.0
CHB A:HEM501 3.5 62.5 1.0
CHC A:HEM501 3.5 65.8 1.0
S01 A:7R2503 3.8 77.2 1.0
CA A:CYS184 4.0 46.6 1.0
C2D A:HEM501 4.3 72.6 1.0
C3D A:HEM501 4.3 75.2 1.0
C3C A:HEM501 4.3 74.2 1.0
C3A A:HEM501 4.3 55.1 1.0
C2B A:HEM501 4.3 58.4 1.0
C2C A:HEM501 4.3 75.8 1.0
C2A A:HEM501 4.3 61.3 1.0
C3B A:HEM501 4.4 58.0 1.0
C05 A:7R2503 4.7 77.8 1.0
NE1 A:TRP178 4.7 52.3 1.0
C02 A:7R2503 4.7 80.9 1.0
C A:CYS184 4.9 49.6 1.0
N08 A:7R2503 4.9 67.8 1.0
N A:GLY186 4.9 39.9 1.0
C06 A:7R2503 5.0 76.5 1.0
N A:VAL185 5.0 54.0 1.0

Iron binding site 2 out of 4 in 6cie

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Iron binding site 2 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)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 Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:33.9
occ:1.00
FE B:HEM501 0.0 33.9 1.0
ND B:HEM501 2.1 34.2 1.0
NC B:HEM501 2.1 41.0 1.0
NB B:HEM501 2.1 35.4 1.0
NA B:HEM501 2.1 34.4 1.0
SG B:CYS184 2.4 28.3 1.0
C1D B:HEM501 3.0 44.0 1.0
C4C B:HEM501 3.1 44.2 1.0
C1B B:HEM501 3.1 29.6 1.0
C4D B:HEM501 3.1 46.2 1.0
C1C B:HEM501 3.1 36.0 1.0
C4A B:HEM501 3.1 40.9 1.0
C1A B:HEM501 3.2 32.2 1.0
C4B B:HEM501 3.2 40.3 1.0
CB B:CYS184 3.3 37.4 1.0
CHD B:HEM501 3.4 45.0 1.0
CHB B:HEM501 3.5 31.7 1.0
CHC B:HEM501 3.5 34.4 1.0
CHA B:HEM501 3.5 33.8 1.0
CA B:CYS184 4.0 37.2 1.0
S01 B:7R2503 4.0 57.7 1.0
C2D B:HEM501 4.3 48.9 1.0
NE1 B:TRP178 4.3 34.0 1.0
C3D B:HEM501 4.3 39.1 1.0
C2B B:HEM501 4.3 37.8 1.0
C3C B:HEM501 4.3 41.2 1.0
C2C B:HEM501 4.3 35.1 1.0
C3B B:HEM501 4.4 40.0 1.0
C3A B:HEM501 4.4 30.8 1.0
C2A B:HEM501 4.4 36.8 1.0
C02 B:7R2503 4.7 54.6 1.0
C B:CYS184 4.7 35.2 1.0
N B:GLY186 4.7 38.6 1.0
C05 B:7R2503 4.8 53.9 1.0
N B:VAL185 4.8 28.5 1.0
C22 B:7R2503 4.9 59.8 1.0
C06 B:7R2503 4.9 46.3 1.0
CD1 B:TRP178 4.9 30.6 1.0
N08 B:7R2503 4.9 38.9 1.0

Iron binding site 3 out of 4 in 6cie

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Iron binding site 3 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:41.9
occ:1.00
FE C:HEM501 0.0 41.9 1.0
NC C:HEM501 2.1 58.9 1.0
NB C:HEM501 2.1 53.0 1.0
ND C:HEM501 2.1 48.2 1.0
NA C:HEM501 2.1 48.2 1.0
SG C:CYS184 2.3 37.2 1.0
C1C C:HEM501 3.0 57.0 1.0
C4B C:HEM501 3.0 53.9 1.0
C1B C:HEM501 3.1 55.0 1.0
C4C C:HEM501 3.1 56.0 1.0
C4D C:HEM501 3.1 51.2 1.0
C4A C:HEM501 3.1 55.7 1.0
C1A C:HEM501 3.1 45.9 1.0
C1D C:HEM501 3.2 48.2 1.0
CB C:CYS184 3.2 46.0 1.0
CHC C:HEM501 3.4 51.9 1.0
CHA C:HEM501 3.5 33.4 1.0
CHB C:HEM501 3.5 46.9 1.0
CHD C:HEM501 3.5 43.7 1.0
CA C:CYS184 4.0 43.8 1.0
S01 C:7R2503 4.1 77.7 1.0
C3B C:HEM501 4.3 53.8 1.0
C2C C:HEM501 4.3 60.0 1.0
C2B C:HEM501 4.3 48.7 1.0
C3C C:HEM501 4.3 55.9 1.0
NE1 C:TRP178 4.3 48.9 1.0
C3A C:HEM501 4.4 54.3 1.0
C3D C:HEM501 4.4 47.8 1.0
C2D C:HEM501 4.4 38.0 1.0
C2A C:HEM501 4.4 57.6 1.0
N C:GLY186 4.8 46.8 1.0
C C:CYS184 4.8 40.6 1.0
CD1 C:TRP178 4.8 47.8 1.0
C02 C:7R2503 4.9 68.9 1.0
N C:VAL185 5.0 39.6 1.0

Iron binding site 4 out of 4 in 6cie

Go back to Iron Binding Sites List in 6cie
Iron binding site 4 out of 4 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(2-(Ethyl(Methyl)Amino)Ethyl)-1,2,3,4- Tetrahydroquino-Lin-6-Yl)Thiophene-2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe501

b:31.9
occ:1.00
FE D:HEM501 0.0 31.9 1.0
ND D:HEM501 2.1 41.8 1.0
NA D:HEM501 2.1 36.1 1.0
NB D:HEM501 2.1 41.2 1.0
NC D:HEM501 2.2 27.5 1.0
SG D:CYS184 2.3 29.4 1.0
C1D D:HEM501 3.0 34.3 1.0
C4A D:HEM501 3.0 41.7 1.0
C1B D:HEM501 3.1 38.2 1.0
C4C D:HEM501 3.1 33.8 1.0
C4D D:HEM501 3.1 40.8 1.0
C1A D:HEM501 3.1 35.0 1.0
C4B D:HEM501 3.2 32.2 1.0
C1C D:HEM501 3.2 31.1 1.0
CB D:CYS184 3.4 29.6 1.0
CHB D:HEM501 3.4 35.3 1.0
CHD D:HEM501 3.4 28.3 1.0
CHA D:HEM501 3.5 38.8 1.0
CHC D:HEM501 3.6 38.6 1.0
S01 D:7R2503 4.0 60.8 1.0
CA D:CYS184 4.1 23.7 1.0
C2D D:HEM501 4.3 35.8 1.0
C3A D:HEM501 4.3 45.6 1.0
C3D D:HEM501 4.3 45.9 1.0
C2B D:HEM501 4.3 39.1 1.0
C2A D:HEM501 4.3 42.6 1.0
C3C D:HEM501 4.4 39.1 1.0
C3B D:HEM501 4.4 42.9 1.0
NE1 D:TRP178 4.4 33.4 1.0
C2C D:HEM501 4.4 37.5 1.0
N D:GLY186 4.7 25.1 1.0
C05 D:7R2503 4.7 45.6 1.0
C D:CYS184 4.8 30.8 1.0
C02 D:7R2503 4.8 45.3 1.0
N D:VAL185 4.9 35.3 1.0
CD1 D:TRP178 5.0 41.5 1.0

Reference:

H.Li, R.J.Evenson, G.Chreifi, R.B.Silverman, T.L.Poulos. Structural Basis For Isoform Selective Nitric Oxide Synthase Inhibition By Thiophene-2-Carboximidamides. Biochemistry V. 57 6319 2018.
ISSN: ISSN 1520-4995
PubMed: 30335983
DOI: 10.1021/ACS.BIOCHEM.8B00895
Page generated: Sun Dec 13 16:22:39 2020

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