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Arsenic in PDB 3nlh: Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nlh 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) 37.36 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.817, 106.781, 156.930, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 21.1

Other elements in 3nlh:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine 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 N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine (pdb code 3nlh). 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 N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nlh:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3nlh

Go back to Arsenic Binding Sites List in 3nlh
Arsenic binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine


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 N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As950

b:64.9
occ:1.00
AS A:CAD950 0.0 64.9 1.0
C2 A:CAD950 2.0 65.7 1.0
C1 A:CAD950 2.0 65.0 1.0
SG A:CYS384 2.6 33.7 1.0
CB A:CYS384 3.3 30.2 1.0
CA A:CYS384 3.9 30.5 1.0
CE3 A:TRP324 4.3 27.1 1.0
CD2 A:TRP324 4.4 29.9 1.0
CB A:TRP324 4.5 32.4 1.0
CG A:TRP324 4.5 30.8 1.0
O A:HOH1245 4.7 36.1 1.0
N A:CYS384 4.9 28.9 1.0
O A:CYS384 4.9 31.8 1.0
C A:CYS384 4.9 30.5 1.0
CD1 A:LEU328 4.9 29.4 1.0
CZ3 A:TRP324 5.0 25.8 1.0

Arsenic binding site 2 out of 2 in 3nlh

Go back to Arsenic Binding Sites List in 3nlh
Arsenic binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine


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 N368D Mutant Complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As950

b:0.1
occ:1.00
AS B:CAD950 0.0 0.1 1.0
C1 B:CAD950 2.0 1.0 1.0
C2 B:CAD950 2.0 0.0 1.0
SG B:CYS384 3.4 39.2 1.0
CD2 B:LEU328 4.2 34.7 1.0
CB B:CYS384 4.9 36.7 1.0
O B:HOH1123 5.0 20.7 1.0

Reference:

H.Ji, S.L.Delker, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Exploration of the Active Site of Neuronal Nitric Oxide Synthase By the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem. V. 53 7804 2010.
ISSN: ISSN 0022-2623
PubMed: 20958055
DOI: 10.1021/JM100947X
Page generated: Tue Oct 27 16:51:20 2020

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