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Arsenic in PDB 3jww: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'S,4'S)-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'S,4'S)-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'S,4'S)-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'S,4'S)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2- (3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3jww 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) 39.43 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.612, 107.134, 157.714, 90.00, 90.00, 90.00
R / Rfree (%) 21 / 28.4

Other elements in 3jww:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'S,4'S)-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'S,4'S)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2- (3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3jww). 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'S,4'S)-4'-((6"-Amino-4"-Methylpyridin-2"-Yl)Methyl) Pyrrolidin-3'-Yl]-N2- (3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3jww:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3jww

Go back to Arsenic Binding Sites List in 3jww
Arsenic binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'S,4'S)-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'S,4'S)-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:71.7
occ:1.00
 AS A:CAD950 0.0 71.7 1.0
C1 A:CAD950 2.0 72.2 1.0
C2 A:CAD950 2.0 75.7 1.0
SG A:CYS384 2.6 61.2 1.0
CB A:CYS384 3.1 58.5 1.0
CA A:CYS384 3.8 59.4 1.0
CE3 A:TRP324 4.2 50.7 1.0
CD2 A:TRP324 4.3 51.9 1.0
CG A:TRP324 4.4 56.0 1.0
CB A:TRP324 4.4 57.7 1.0
CD1 A:LEU328 4.7 52.8 1.0
N A:CYS384 4.8 57.8 1.0
CZ3 A:TRP324 4.8 47.0 1.0
C A:CYS384 4.8 59.5 1.0
O A:CYS384 4.9 60.2 1.0

Arsenic binding site 2 out of 2 in 3jww

Go back to Arsenic Binding Sites List in 3jww
Arsenic binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-[(3'S,4'S)-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'S,4'S)-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:87.5
occ:1.00
 AS B:CAD950 0.0 87.5 1.0
C1 B:CAD950 2.0 85.0 1.0
C2 B:CAD950 2.0 86.1 1.0
SG B:CYS384 2.7 78.9 1.0
CB B:CYS384 3.4 69.1 1.0
CA B:CYS384 3.6 69.5 1.0
N B:CYS384 4.5 66.9 1.0
CE3 B:TRP324 4.8 76.6 1.0
CD2 B:TRP324 4.8 79.9 1.0
C B:CYS384 4.8 67.6 1.0
CG B:TRP324 4.8 81.5 1.0
CB B:TRP324 4.9 83.3 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 11:44:36 2024

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