Atomistry » Arsenic » PDB 4mwd-4uha » 4uh8
Atomistry »
  Arsenic »
    PDB 4mwd-4uha »
      4uh8 »

Arsenic in PDB 4uh8: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh8 was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.394 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.940, 106.320, 156.850, 90.00, 90.00, 90.00
R / Rfree (%) 16.14 / 21.74

Other elements in 4uh8:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine also contains other interesting chemical elements:

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

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine (pdb code 4uh8). 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh8:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4uh8

Go back to Arsenic Binding Sites List in 4uh8
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:70.2
occ:1.00
 AS A:CAS384 0.0 70.2 1.0
CE2 A:CAS384 2.0 38.1 1.0
CE1 A:CAS384 2.0 52.2 1.0
SG A:CAS384 2.9 52.9 1.0
CB A:CAS384 3.3 35.4 1.0
CA A:CAS384 3.9 36.4 1.0
CE3 A:TRP324 4.3 33.8 1.0
CD2 A:TRP324 4.4 35.4 1.0
CB A:TRP324 4.4 36.5 1.0
CG A:TRP324 4.4 38.9 1.0
C A:CAS384 4.9 40.3 1.0
CD1 A:LEU328 4.9 34.6 1.0
O A:CAS384 4.9 38.5 1.0
N A:CAS384 4.9 36.2 1.0

Arsenic binding site 2 out of 2 in 4uh8

Go back to Arsenic Binding Sites List in 4uh8
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2- Yl)Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:0.2
occ:1.00
 AS B:CAS384 0.0 0.2 1.0
CE2 B:CAS384 2.0 91.2 1.0
CE1 B:CAS384 2.0 0.4 1.0
SG B:CAS384 3.0 76.7 1.0
CB B:CAS384 3.3 57.4 1.0
CA B:CAS384 4.1 54.4 1.0
CE3 B:TRP324 4.5 51.3 1.0
CB B:TRP324 4.7 53.1 1.0
CD2 B:TRP324 4.8 55.7 1.0
CD2 B:LEU328 4.9 52.7 1.0
CG B:TRP324 4.9 56.4 1.0
N B:CAS384 4.9 49.2 1.0

Reference:

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem. V. 58 5548 2015.
ISSN: ISSN 0022-2623
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573
Page generated: Wed Jul 10 12:27:34 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy