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Arsenic in PDB 3nlu: 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: 3nlu was solved by F.Xue, H.Li, J.Fang, S.L.Delker, T.L.Poulos, R.B.Silverman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.39 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.976, 107.015, 156.845, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 25.4

Other elements in 3nlu:

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) 6 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 3nlu). 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: 3nlu:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3nlu

Go back to Arsenic Binding Sites List in 3nlu
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:59.8
occ:1.00
 AS A:CAD950 0.0 59.8 1.0
C2 A:CAD950 2.0 60.2 1.0
C1 A:CAD950 2.0 59.7 1.0
SG A:CYS384 2.6 36.2 1.0
CB A:CYS384 3.2 33.0 1.0
CA A:CYS384 3.7 33.5 1.0
CE3 A:TRP324 4.3 25.4 1.0
CD2 A:TRP324 4.4 28.5 1.0
CG A:TRP324 4.6 30.5 1.0
O A:HOH1022 4.6 2.0 1.0
CB A:TRP324 4.6 31.9 1.0
N A:CYS384 4.6 32.3 1.0
C A:CYS384 4.8 33.7 1.0
O A:CYS384 4.9 35.3 1.0
CZ3 A:TRP324 4.9 24.5 1.0

Arsenic binding site 2 out of 2 in 3nlu

Go back to Arsenic Binding Sites List in 3nlu
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:61.5
occ:1.00
 AS B:CAD950 0.0 61.5 1.0
C1 B:CAD950 2.0 59.8 1.0
C2 B:CAD950 2.0 60.7 1.0
SG B:CYS384 2.1 45.9 1.0
CB B:CYS384 3.4 42.8 1.0
CA B:CYS384 3.9 43.6 1.0
N B:CYS384 4.7 42.0 1.0
CE3 B:TRP324 4.8 40.7 1.0

Reference:

F.Xue, H.Li, S.L.Delker, J.Fang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Potent, Highly Selective, and Orally Bioavailable Gem-Difluorinated Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. J.Am.Chem.Soc. V. 132 14229 2010.
ISSN: ISSN 0002-7863
PubMed: 20843082
DOI: 10.1021/JA106175Q
Page generated: Wed Jul 10 11:50:49 2024

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