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Arsenic in PDB 3dqt: Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine

Enzymatic activity of Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine

All present enzymatic activity of Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine, PDB code: 3dqt was solved by J.Igarashi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.78 / 2.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.250, 106.490, 156.420, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 25.8

Other elements in 3dqt:

The structure of Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Chlorine (Cl) 2 atoms
Zinc (Zn) 1 atom

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine (pdb code 3dqt). 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 Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine, PDB code: 3dqt:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 3dqt

Go back to Arsenic Binding Sites List in 3dqt
Arsenic binding site 1 out of 2 in the Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine


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 Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As850

b:71.0
occ:1.00
AS A:CAC850 0.0 71.0 1.0
C2 A:CAC850 1.8 64.0 1.0
C1 A:CAC850 1.8 61.5 1.0
SG A:CYS384 2.3 56.6 1.0
CB A:CYS384 3.3 47.3 1.0
CA A:CYS384 3.9 44.6 1.0
CE3 A:TRP324 4.3 51.7 1.0
CD2 A:TRP324 4.5 54.2 1.0
CB A:TRP324 4.5 48.5 1.0
CG A:TRP324 4.6 49.6 1.0
CD1 A:LEU328 4.7 44.0 1.0
N A:CYS384 4.8 42.1 1.0
C A:CYS384 4.9 46.0 1.0
CZ3 A:TRP324 5.0 48.6 1.0
O A:CYS384 5.0 46.9 1.0

Arsenic binding site 2 out of 2 in 3dqt

Go back to Arsenic Binding Sites List in 3dqt
Arsenic binding site 2 out of 2 in the Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine


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 Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As850

b:87.9
occ:1.00
AS B:CAC850 0.0 87.9 1.0
C2 B:CAC850 1.8 89.3 1.0
C1 B:CAC850 1.8 88.5 1.0
SG B:CYS384 2.4 85.2 1.0
CB B:CYS384 3.3 71.9 1.0
CA B:CYS384 4.0 69.2 1.0
CE3 B:TRP324 4.3 81.0 1.0
CD2 B:TRP324 4.8 81.9 1.0
CB B:TRP324 4.9 72.0 1.0
N B:CYS384 4.9 70.0 1.0
CZ3 B:TRP324 4.9 81.1 1.0
O B:CYS384 5.0 69.7 1.0
CD2 B:LEU328 5.0 70.1 1.0

Reference:

J.Igarashi, H.Li, J.Jamal, H.Ji, J.Fang, G.R.Lawton, R.B.Silverman, T.L.Poulos. Crystal Structures of Constitutive Nitric Oxide Synthases in Complex with De Novo Designed Inhibitors. J.Med.Chem. V. 52 2060 2009.
ISSN: ISSN 0022-2623
PubMed: 19296678
DOI: 10.1021/JM900007A
Page generated: Tue Oct 27 16:49:59 2020

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