Atomistry » Arsenic » PDB 2xod-3g2f » 3dqs
Atomistry »
  Arsenic »
    PDB 2xod-3g2f »
      3dqs »

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

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

All present enzymatic activity of Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl)Methyl]Pyrrolidin- 3'-Yl}-N2-(4'-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-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl)Methyl]Pyrrolidin- 3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2-Diamine, PDB code: 3dqs 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) 48.45 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.960, 106.840, 156.770, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 22.7

Other elements in 3dqs:

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

Arsenic binding site 1 out of 2 in 3dqs

Go back to Arsenic Binding Sites List in 3dqs
Arsenic binding site 1 out of 2 in the Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl)Methyl]Pyrrolidin- 3'-Yl}-N2-(4'-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-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl)Methyl]Pyrrolidin- 3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As850

b:48.1
occ:1.00
 AS A:CAC850 0.0 48.1 1.0
C1 A:CAC850 1.8 45.3 1.0
C2 A:CAC850 1.8 44.5 1.0
SG A:CYS384 2.4 41.1 1.0
CB A:CYS384 3.2 37.9 1.0
CA A:CYS384 3.9 36.9 1.0
CE3 A:TRP324 4.0 33.6 1.0
CD2 A:TRP324 4.1 33.9 1.0
CG A:TRP324 4.3 34.0 1.0
CB A:TRP324 4.3 33.8 1.0
CD1 A:LEU328 4.7 34.1 1.0
CZ3 A:TRP324 4.7 33.4 1.0
C A:CYS384 4.8 36.9 1.0
N A:CYS384 4.9 35.9 1.0
O A:CYS384 4.9 36.6 1.0
CE2 A:TRP324 5.0 34.2 1.0

Arsenic binding site 2 out of 2 in 3dqs

Go back to Arsenic Binding Sites List in 3dqs
Arsenic binding site 2 out of 2 in the Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl)Methyl]Pyrrolidin- 3'-Yl}-N2-(4'-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-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl)Methyl]Pyrrolidin- 3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As850

b:56.9
occ:1.00
 AS B:CAC850 0.0 56.9 1.0
C2 B:CAC850 1.8 56.3 1.0
C1 B:CAC850 1.8 56.3 1.0
SG B:CYS384 2.4 53.3 1.0
CB B:CYS384 3.2 50.1 1.0
CA B:CYS384 3.8 49.5 1.0
CE3 B:TRP324 4.5 52.5 1.0
CB B:TRP324 4.7 51.0 1.0
N B:CYS384 4.8 48.8 1.0
CD2 B:TRP324 4.8 52.4 1.0
CG B:TRP324 4.9 52.0 1.0
C B:CYS384 4.9 49.4 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: Wed Jul 10 11:37:31 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy