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Arsenic in PDB 4jsk: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine)

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-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'-(Pentane-1,5-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'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine), PDB code: 4jsk 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) 42.90 / 2.28
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.432, 106.572, 156.972, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 25.8

Other elements in 4jsk:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-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'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine) (pdb code 4jsk). 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'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine), PDB code: 4jsk:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4jsk

Go back to Arsenic Binding Sites List in 4jsk
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-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'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:94.8
occ:1.00
 AS A:CAS384 0.0 94.8 1.0
CE2 A:CAS384 2.0 93.7 1.0
CE1 A:CAS384 2.0 92.6 1.0
SG A:CAS384 2.6 62.0 1.0
CB A:CAS384 3.3 59.5 1.0
CA A:CAS384 3.9 60.4 1.0
CE3 A:TRP324 4.6 54.5 1.0
CD2 A:TRP324 4.7 54.2 1.0
CB A:TRP324 4.7 58.3 1.0
N A:CAS384 4.8 59.1 1.0
CG A:TRP324 4.8 56.4 1.0
CD1 A:LEU328 4.8 56.3 1.0

Arsenic binding site 2 out of 2 in 4jsk

Go back to Arsenic Binding Sites List in 4jsk
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-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'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:98.5
occ:1.00
 AS B:CAS384 0.0 98.5 1.0
CE1 B:CAS384 2.0 98.6 1.0
CE2 B:CAS384 2.0 98.3 1.0
SG B:CAS384 2.6 74.2 1.0
CB B:CAS384 3.2 72.2 1.0
CA B:CAS384 3.9 72.3 1.0
CG B:TRP324 4.6 75.9 1.0
CD2 B:TRP324 4.6 73.2 1.0
CB B:TRP324 4.8 77.3 1.0
CE3 B:TRP324 4.8 70.8 1.0
O B:CAS384 4.9 73.8 1.0
N B:CAS384 4.9 70.2 1.0
C B:CAS384 4.9 72.0 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: Sat Dec 12 01:43:53 2020

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