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Chlorine 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
Gadolinium (Gd) 4 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 4 in 6cie

Go back to Chlorine Binding Sites List in 6cie
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl509

b:58.6
occ:1.00
 OH A:TYR357 2.9 47.6 1.0
ND2 A:ASN366 3.2 44.4 1.0
NE2 A:GLN247 3.4 64.1 1.0
CE1 A:TYR357 3.5 54.1 1.0
CZ A:TYR357 3.7 44.5 1.0
OD1 A:ASN366 3.8 40.8 1.0
CG A:ASN366 3.9 43.3 1.0
C26 A:7R2503 4.0 82.6 1.0
OH A:TYR331 4.0 54.3 1.0
NH2 A:ARG250 4.0 87.4 1.0
OE1 A:GLN247 4.2 56.4 1.0
CD A:GLN247 4.3 56.7 1.0
C25 A:7R2503 4.5 84.7 1.0
CZ2 A:TRP330 4.5 45.4 1.0
NE1 A:TRP330 4.6 47.5 1.0
OE1 A:GLU361 4.6 69.8 1.0
CD1 A:TYR357 4.8 50.6 1.0
CZ A:ARG250 4.8 85.4 1.0
CE2 A:TRP330 4.9 45.2 1.0
CZ A:TYR331 5.0 61.1 1.0

Chlorine binding site 2 out of 4 in 6cie

Go back to Chlorine Binding Sites List in 6cie
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl507

b:52.1
occ:1.00
 OH B:TYR357 2.8 33.2 1.0
ND2 B:ASN366 3.2 27.9 1.0
O B:HOH645 3.2 47.1 1.0
NE2 B:GLN247 3.2 32.6 1.0
CE1 B:TYR357 3.3 29.2 1.0
CZ B:TYR357 3.5 26.1 1.0
C26 B:7R2503 3.9 59.0 1.0
OD1 B:ASN366 4.0 37.9 1.0
CG B:ASN366 4.0 30.6 1.0
OH B:TYR331 4.0 33.7 1.0
NH1 B:ARG250 4.1 58.9 1.0
CD B:GLN247 4.2 29.1 1.0
OE1 B:GLN247 4.2 28.9 1.0
C25 B:7R2503 4.3 59.9 1.0
O B:HOH704 4.3 54.1 1.0
CD1 B:TYR357 4.6 27.5 1.0
OE1 B:GLU361 4.6 53.0 1.0
CZ2 B:TRP330 4.7 29.5 1.0
NE1 B:TRP330 4.8 27.2 1.0
CE2 B:TYR357 4.9 25.0 1.0

Chlorine binding site 3 out of 4 in 6cie

Go back to Chlorine Binding Sites List in 6cie
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl509

b:58.5
occ:1.00
 OH C:TYR357 3.0 50.5 1.0
ND2 C:ASN366 3.3 39.4 1.0
CE1 C:TYR357 3.4 52.6 1.0
NE2 C:GLN247 3.5 66.0 1.0
CZ C:TYR357 3.7 45.6 1.0
C26 C:7R2503 3.8 76.5 1.0
NH2 C:ARG250 3.9 87.8 1.0
OD1 C:ASN366 4.0 42.9 1.0
CG C:ASN366 4.1 42.1 1.0
C25 C:7R2503 4.3 84.7 1.0
OH C:TYR331 4.3 63.3 1.0
OE1 C:GLN247 4.4 58.2 1.0
CD C:GLN247 4.4 64.1 1.0
CD1 C:TYR357 4.7 48.3 1.0
C21 C:7R2503 4.9 70.2 1.0
OE1 C:GLU361 4.9 52.0 1.0
NE1 C:TRP330 5.0 43.2 1.0
N07 C:7R2503 5.0 64.8 1.0

Chlorine binding site 4 out of 4 in 6cie

Go back to Chlorine Binding Sites List in 6cie
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl506

b:45.4
occ:1.00
 OH D:TYR357 2.9 36.1 1.0
O D:HOH608 3.1 44.3 1.0
NE2 D:GLN247 3.3 34.7 1.0
ND2 D:ASN366 3.4 34.3 1.0
CE1 D:TYR357 3.6 31.9 1.0
NH2 D:ARG250 3.7 63.3 1.0
CZ D:TYR357 3.7 30.9 1.0
C26 D:7R2503 3.9 43.8 1.0
OD1 D:ASN366 4.0 43.4 1.0
OH D:TYR331 4.1 37.6 1.0
CG D:ASN366 4.2 38.1 1.0
CD D:GLN247 4.2 39.1 1.0
OE1 D:GLN247 4.3 43.6 1.0
C25 D:7R2503 4.5 50.5 1.0
OE1 D:GLU361 4.6 55.3 1.0
CZ D:ARG250 4.7 59.2 1.0
CD1 D:TYR357 4.8 32.2 1.0
NE1 D:TRP330 4.8 36.9 1.0
CZ2 D:TRP330 4.9 32.7 1.0
C21 D:7R2503 4.9 48.5 1.0
N07 D:7R2503 4.9 47.0 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: Fri Jul 26 23:31:19 2024

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