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Chlorine in PDB 6cif: Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide

Enzymatic activity of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide

All present enzymatic activity of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide, PDB code: 6cif 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) 46.07 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.789, 152.579, 108.690, 90.00, 90.81, 90.00
R / Rfree (%) 18.9 / 24.6

Other elements in 6cif:

The structure of Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide (pdb code 6cif). 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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide, PDB code: 6cif:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6cif

Go back to Chlorine Binding Sites List in 6cif
Chlorine binding site 1 out of 4 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:49.2
occ:1.00
 OH A:TYR357 2.9 36.3 1.0
O A:HOH668 3.1 50.0 1.0
ND2 A:ASN366 3.3 32.2 1.0
NE2 A:GLN247 3.5 51.1 1.0
CE1 A:TYR357 3.5 25.0 1.0
CZ A:TYR357 3.7 34.0 1.0
C12 A:F2J503 3.8 48.5 1.0
OD1 A:ASN366 3.9 45.8 1.0
CG A:ASN366 4.1 40.9 1.0
C13 A:F2J503 4.1 48.8 1.0
OH A:TYR331 4.2 45.6 1.0
NH2 A:ARG250 4.3 66.5 1.0
OE1 A:GLN247 4.3 38.9 1.0
CD A:GLN247 4.3 47.4 1.0
OE1 A:GLU361 4.7 40.7 1.0
CD1 A:TYR357 4.8 31.5 1.0

Chlorine binding site 2 out of 4 in 6cif

Go back to Chlorine Binding Sites List in 6cif
Chlorine binding site 2 out of 4 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:37.5
occ:1.00
 O B:HOH686 2.8 47.4 1.0
OH B:TYR357 3.0 32.2 1.0
ND2 B:ASN366 3.3 25.4 1.0
NE2 B:GLN247 3.4 37.8 1.0
O B:HOH619 3.4 48.2 1.0
CE1 B:TYR357 3.6 20.2 1.0
CZ B:TYR357 3.8 22.4 1.0
NH2 B:ARG250 3.8 53.9 1.0
OD1 B:ASN366 3.8 26.6 1.0
C12 B:F2J503 3.9 30.2 1.0
OH B:TYR331 3.9 35.4 1.0
CG B:ASN366 4.0 31.1 1.0
C13 B:F2J503 4.2 33.3 1.0
CD B:GLN247 4.3 39.8 1.0
OE1 B:GLN247 4.3 41.3 1.0
OE1 B:GLU361 4.6 29.1 1.0
CZ B:ARG250 4.8 49.0 1.0
CD1 B:TYR357 4.8 20.8 1.0
CZ2 B:TRP330 4.8 21.3 1.0
O B:HOH754 4.8 59.1 1.0
O B:HOH723 4.9 52.2 1.0
NE1 B:TRP330 5.0 26.4 1.0
CZ B:TYR331 5.0 35.1 1.0

Chlorine binding site 3 out of 4 in 6cif

Go back to Chlorine Binding Sites List in 6cif
Chlorine binding site 3 out of 4 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl509

b:58.8
occ:1.00
 OH C:TYR357 3.1 41.3 1.0
CE1 C:TYR357 3.2 36.8 1.0
NE2 C:GLN247 3.5 62.0 1.0
ND2 C:ASN366 3.5 33.0 1.0
CZ C:TYR357 3.6 41.9 1.0
C12 C:F2J503 3.8 53.3 1.0
OE1 C:GLN247 3.8 39.7 1.0
NH2 C:ARG250 3.9 70.8 1.0
OD1 C:ASN366 4.0 30.2 1.0
CD C:GLN247 4.1 55.0 1.0
OH C:TYR331 4.1 51.8 1.0
C13 C:F2J503 4.1 53.9 1.0
CG C:ASN366 4.2 32.6 1.0
CD1 C:TYR357 4.5 37.9 1.0
OE1 C:GLU361 4.6 60.7 1.0
NE1 C:TRP330 4.8 29.2 1.0
CZ2 C:TRP330 4.8 25.8 1.0
CE2 C:TYR357 4.9 37.7 1.0
C11 C:F2J503 5.0 57.6 1.0

Chlorine binding site 4 out of 4 in 6cif

Go back to Chlorine Binding Sites List in 6cif
Chlorine binding site 4 out of 4 in the Structure of the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-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 the Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(1-(Piperidin-4-Yl)Indolin-5-Yl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl508

b:34.6
occ:1.00
 OH D:TYR357 2.9 33.1 1.0
O D:HOH605 3.1 35.6 1.0
NE2 D:GLN247 3.2 26.7 1.0
O D:HOH708 3.3 45.9 1.0
CE1 D:TYR357 3.4 20.0 1.0
ND2 D:ASN366 3.5 30.8 1.0
CZ D:TYR357 3.6 20.4 1.0
C12 D:F2J503 3.7 46.2 1.0
NH2 D:ARG250 4.0 51.0 1.0
C13 D:F2J503 4.1 39.0 1.0
OD1 D:ASN366 4.1 29.4 1.0
CD D:GLN247 4.1 34.5 1.0
OE1 D:GLN247 4.1 37.8 1.0
OH D:TYR331 4.2 29.6 1.0
CG D:ASN366 4.2 33.5 1.0
OE1 D:GLU361 4.5 39.3 1.0
CD1 D:TYR357 4.7 21.0 1.0
C11 D:F2J503 4.9 38.5 1.0
CZ2 D:TRP330 4.9 27.3 1.0
CZ D:ARG250 4.9 48.3 1.0
NE1 D:TRP330 4.9 27.4 1.0
CE2 D:TYR357 5.0 27.2 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 23:31:49 2024

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