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

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

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase N368D Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-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 N368D Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''- Fluorophenethylamino)Ethoxy]Pyrrolidin-4'-Yl}Methyl}-4-Methylpyridin- 2-Amine, PDB code: 3nli 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) 42.70 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.959, 106.797, 156.628, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 20.3

Other elements in 3nli:

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

Arsenic binding site 1 out of 2 in 3nli

Go back to Arsenic Binding Sites List in 3nli
Arsenic binding site 1 out of 2 in the Structure of Endothelial Nitric Oxide Synthase N368D Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-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 N368D Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-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:50.8
occ:1.00
 AS A:CAD950 0.0 50.8 1.0
C2 A:CAD950 2.0 52.0 1.0
C1 A:CAD950 2.0 50.4 1.0
SG A:CYS384 2.5 30.7 1.0
CB A:CYS384 3.1 28.6 1.0
CA A:CYS384 3.8 28.8 1.0
CE3 A:TRP324 4.2 24.8 1.0
CD2 A:TRP324 4.3 27.7 1.0
CG A:TRP324 4.4 28.6 1.0
CB A:TRP324 4.4 30.2 1.0
N A:CYS384 4.7 27.8 1.0
O A:HOH1077 4.8 34.7 1.0
CD1 A:LEU328 4.8 30.4 1.0
C A:CYS384 4.8 28.7 1.0
O A:CYS384 4.9 29.3 1.0
CZ3 A:TRP324 4.9 24.8 1.0

Arsenic binding site 2 out of 2 in 3nli

Go back to Arsenic Binding Sites List in 3nli
Arsenic binding site 2 out of 2 in the Structure of Endothelial Nitric Oxide Synthase N368D Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-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 N368D Mutant Heme Domain Complexed with 6-{{(3'R,4'R)-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:51.8
occ:1.00
 AS B:CAD950 0.0 51.8 1.0
C1 B:CAD950 2.0 50.6 1.0
C2 B:CAD950 2.0 51.4 1.0
SG B:CYS384 2.4 37.8 1.0
CB B:CYS384 3.3 34.7 1.0
CA B:CYS384 3.7 35.5 1.0
O B:HOH1154 4.2 21.1 1.0
N B:CYS384 4.6 34.4 1.0
CE3 B:TRP324 4.8 34.3 1.0
C B:CYS384 4.9 35.3 1.0
CD2 B:TRP324 4.9 35.9 1.0
CD2 B:LEU328 5.0 37.1 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: Sat Dec 12 01:41:34 2020

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