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Arsenic in PDB 3jwx: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'R,4'R)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'R,4'R)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'R,4'R)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'R,4'R)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3jwx was solved by S.L.Delker, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.31 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.147, 107.239, 157.408, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 21.8

Other elements in 3jwx:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'R,4'R)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'R,4'R)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3jwx). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'R,4'R)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3jwx:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3jwx

Go back to Arsenic Binding Sites List in 3jwx
Arsenic binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'R,4'R)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'R,4'R)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As950

b:51.9
occ:1.00
 AS A:CAD950 0.0 51.9 1.0
C1 A:CAD950 2.0 50.8 1.0
C2 A:CAD950 2.0 53.5 1.0
SG A:CYS384 2.5 36.6 1.0
CB A:CYS384 3.1 34.5 1.0
CA A:CYS384 3.8 34.5 1.0
CE3 A:TRP324 4.1 30.3 1.0
CD2 A:TRP324 4.2 33.0 1.0
CG A:TRP324 4.3 34.1 1.0
CB A:TRP324 4.3 36.0 1.0
O A:HOH1082 4.6 44.0 1.0
CD1 A:LEU328 4.8 35.4 1.0
C A:CYS384 4.8 34.6 1.0
N A:CYS384 4.8 33.4 1.0
CZ3 A:TRP324 4.8 30.4 1.0
O A:CYS384 4.8 35.0 1.0
CE2 A:TRP324 4.9 32.9 1.0

Arsenic binding site 2 out of 2 in 3jwx

Go back to Arsenic Binding Sites List in 3jwx
Arsenic binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'R,4'R)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'R,4'R)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As950

b:59.7
occ:1.00
 AS B:CAD950 0.0 59.7 1.0
C1 B:CAD950 2.0 58.6 1.0
C2 B:CAD950 2.0 59.2 1.0
SG B:CYS384 2.3 45.9 1.0
CB B:CYS384 3.2 43.8 1.0
CA B:CYS384 3.7 44.3 1.0
O B:HOH1254 4.0 11.2 1.0
N B:CYS384 4.6 43.2 1.0
CE3 B:TRP324 4.7 44.2 1.0
C B:CYS384 4.9 44.1 1.0
CD2 B:LEU328 4.9 45.7 1.0
CD2 B:TRP324 4.9 44.8 1.0

Reference:

S.L.Delker, H.Ji, H.Li, J.Jamal, J.Fang, F.Xue, R.B.Silverman, T.L.Poulos. Unexpected Binding Modes of Nitric Oxide Synthase Inhibitors Effective in the Prevention of A Cerebral Palsy Phenotype in An Animal Model. J.Am.Chem.Soc. V. 132 5437 2010.
ISSN: ISSN 0002-7863
PubMed: 20337441
DOI: 10.1021/JA910228A
Page generated: Wed Jul 10 11:44:58 2024

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