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Gadolinium 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
Iron (Fe) 4 atoms
Chlorine (Cl) 4 atoms

Gadolinium Binding Sites:

The binding sites of Gadolinium 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 Gadolinium atom.
In total 4 binding sites of Gadolinium 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 Gadolinium binding site number: 1; 2; 3; 4;

Gadolinium binding site 1 out of 4 in 6cie

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Gadolinium 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 Gadolinium with other atoms in the Gd 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:Gd510

b:0.7
occ:1.00
 O4 A:BTB504 2.7 93.3 1.0
O3 A:BTB504 2.7 61.0 1.0
O A:HOH650 2.7 0.2 1.0
O8 A:BTB504 2.7 0.7 1.0
O6 A:BTB504 2.7 0.8 1.0
O A:HOH613 2.8 0.0 1.0
O A:HOH642 2.8 88.5 1.0
N A:BTB504 2.8 95.0 1.0
C3 A:BTB504 3.3 73.4 1.0
C2 A:BTB504 3.3 90.1 1.0
C4 A:BTB504 3.5 95.3 1.0
C5 A:BTB504 3.5 93.1 1.0
C8 A:BTB504 3.7 0.1 1.0
C6 A:BTB504 3.7 97.3 1.0
C7 A:BTB504 3.8 0.5 1.0
OD2 A:ASP384 3.9 87.0 1.0
OD1 A:ASP384 4.3 90.5 1.0
CG A:ASP384 4.6 78.3 1.0
C1 A:BTB504 4.8 90.1 1.0

Gadolinium binding site 2 out of 4 in 6cie

Go back to Gadolinium Binding Sites List in 6cie
Gadolinium 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 Gadolinium with other atoms in the Gd 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:Gd508

b:50.7
occ:1.00
 O B:THR319 2.5 38.7 1.0
O4 B:BTB504 2.6 57.9 1.0
O B:HOH688 2.6 52.1 1.0
C6 B:BTB504 2.7 45.6 1.0
OE1 B:GLU321 2.7 72.7 1.0
N B:BTB504 2.7 58.2 1.0
O8 B:BTB504 2.7 66.9 1.0
O C:HOH605 2.7 49.6 1.0
O3 B:BTB504 2.7 57.1 1.0
O6 B:BTB504 2.8 66.8 1.0
C5 B:BTB504 3.2 48.6 1.0
C8 B:BTB504 3.3 62.2 1.0
C2 B:BTB504 3.5 70.7 1.0
C3 B:BTB504 3.5 68.2 1.0
C7 B:BTB504 3.6 53.9 1.0
CD B:GLU321 3.6 60.0 1.0
C4 B:BTB504 3.6 64.0 1.0
C B:THR319 3.7 52.8 1.0
OE2 B:GLU321 3.8 59.5 1.0
OD1 C:ASP378 4.4 55.1 1.0
CA B:THR319 4.5 46.6 1.0
O B:HOH683 4.5 58.6 1.0
OD2 C:ASP378 4.6 54.8 1.0
N B:GLU321 4.6 44.1 1.0
CA B:LEU320 4.6 37.4 1.0
N B:LEU320 4.6 52.2 1.0
CB B:THR319 4.7 46.9 1.0
C1 B:BTB504 4.9 83.3 1.0
CG C:ASP378 5.0 54.9 1.0

Gadolinium binding site 3 out of 4 in 6cie

Go back to Gadolinium Binding Sites List in 6cie
Gadolinium 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 Gadolinium with other atoms in the Gd 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:Gd510

b:0.7
occ:1.00
 O3 C:BTB504 2.6 51.1 1.0
O4 C:BTB504 2.7 78.2 1.0
O B:HOH707 2.8 78.8 1.0
O8 C:BTB504 2.8 93.9 1.0
O6 C:BTB504 2.8 87.6 1.0
N C:BTB504 3.5 79.0 1.0
C3 C:BTB504 3.7 66.8 1.0
C4 C:BTB504 3.8 84.4 1.0
C2 C:BTB504 3.9 80.4 1.0
C6 C:BTB504 4.0 81.3 1.0
C8 C:BTB504 4.0 82.4 1.0
OD1 C:ASP384 4.1 83.1 1.0
C7 C:BTB504 4.2 80.9 1.0
C5 C:BTB504 4.4 69.9 1.0
OD2 C:ASP384 4.7 90.2 1.0
CG C:ASP384 4.8 75.1 1.0
OD2 B:ASP378 5.0 85.2 1.0

Gadolinium binding site 4 out of 4 in 6cie

Go back to Gadolinium Binding Sites List in 6cie
Gadolinium 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 Gadolinium with other atoms in the Gd 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:Gd507

b:52.3
occ:1.00
 O D:HOH684 2.5 51.5 1.0
O D:THR319 2.5 36.9 1.0
O4 D:BTB504 2.6 57.6 1.0
OE1 D:GLU321 2.7 70.1 1.0
O3 D:BTB504 2.7 82.7 1.0
O6 D:BTB504 2.7 59.0 1.0
N D:BTB504 2.7 84.8 1.0
OE2 D:GLU321 2.7 86.1 1.0
O8 D:BTB504 2.8 63.2 1.0
CD D:GLU321 3.1 69.7 1.0
C5 D:BTB504 3.1 69.5 1.0
C6 D:BTB504 3.3 65.9 1.0
C2 D:BTB504 3.4 89.7 1.0
C3 D:BTB504 3.5 84.6 1.0
C8 D:BTB504 3.5 67.6 1.0
C4 D:BTB504 3.6 74.5 1.0
C7 D:BTB504 3.7 79.3 1.0
C D:THR319 3.7 66.5 1.0
CA D:THR319 4.4 50.8 1.0
CG D:GLU321 4.6 49.6 1.0
CB D:THR319 4.6 58.4 1.0
N D:LEU320 4.7 57.7 1.0
N D:GLU321 4.7 37.4 1.0
CA D:LEU320 4.7 52.7 1.0
C1 D:BTB504 4.9 96.4 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: Sat Aug 10 21:58:51 2024

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