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Arsenic in PDB 4jsl: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Heptane-1,7-Diyl)Bis(4-Methylpyridin-2-Amine)

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Heptane-1,7-Diyl)Bis(4-Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Heptane-1,7-Diyl)Bis(4-Methylpyridin-2-Amine):
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Heptane-1,7-Diyl)Bis(4-Methylpyridin-2-Amine), PDB code: 4jsl 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) 46.97 / 2.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.864, 106.575, 156.997, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 20.8

Other elements in 4jsl:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Heptane-1,7-Diyl)Bis(4-Methylpyridin-2-Amine) 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 6,6'-(Heptane-1,7-Diyl)Bis(4-Methylpyridin-2-Amine) (pdb code 4jsl). 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 6,6'-(Heptane-1,7-Diyl)Bis(4-Methylpyridin-2-Amine), PDB code: 4jsl:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4jsl

Go back to Arsenic Binding Sites List in 4jsl
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Heptane-1,7-Diyl)Bis(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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Heptane-1,7-Diyl)Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:66.8
occ:1.00
 AS A:CAS384 0.0 66.8 1.0
CE2 A:CAS384 2.0 65.2 1.0
CE1 A:CAS384 2.0 66.4 1.0
SG A:CAS384 2.6 39.8 1.0
CB A:CAS384 3.2 37.4 1.0
CA A:CAS384 3.8 37.7 1.0
CE3 A:TRP324 4.3 35.0 1.0
CD2 A:TRP324 4.4 36.4 1.0
CB A:TRP324 4.5 39.6 1.0
CG A:TRP324 4.5 37.8 1.0
CD1 A:LEU328 4.7 40.9 1.0
N A:CAS384 4.8 37.1 1.0
C A:CAS384 4.8 37.7 1.0
O A:CAS384 4.9 38.6 1.0
CZ3 A:TRP324 5.0 33.9 1.0

Arsenic binding site 2 out of 2 in 4jsl

Go back to Arsenic Binding Sites List in 4jsl
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Heptane-1,7-Diyl)Bis(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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Heptane-1,7-Diyl)Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:60.6
occ:1.00
 AS B:CAS384 0.0 60.6 1.0
CE2 B:CAS384 2.0 63.5 1.0
CE1 B:CAS384 2.0 65.7 1.0
SG B:CAS384 2.4 47.7 1.0
CB B:CAS384 3.1 46.1 1.0
CA B:CAS384 3.8 47.4 1.0
CE3 B:TRP324 4.4 43.0 1.0
CB B:TRP324 4.4 49.8 1.0
CD2 B:TRP324 4.5 44.2 1.0
CG B:TRP324 4.5 47.6 1.0
N B:CAS384 4.6 46.9 1.0
C B:CAS384 4.9 46.7 1.0
CD2 B:LEU328 4.9 48.6 1.0

Reference:

Q.Jing, H.Li, J.Fang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. In Search of Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase with More Simple Structures. Bioorg.Med.Chem. V. 21 5323 2013.
ISSN: ISSN 0968-0896
PubMed: 23867386
DOI: 10.1016/J.BMC.2013.06.014
Page generated: Wed Jul 10 12:12:59 2024

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