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Arsenic in PDB 4k5k: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane, PDB code: 4k5k 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) 48.44 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.924, 106.472, 156.744, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 21.7

Other elements in 4k5k:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane 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 ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane (pdb code 4k5k). 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 ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane, PDB code: 4k5k:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4k5k

Go back to Arsenic Binding Sites List in 4k5k
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane


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 ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:74.0
occ:1.00
 AS A:CAS384 0.0 74.0 1.0
CE1 A:CAS384 2.0 57.7 1.0
CE2 A:CAS384 2.0 74.5 1.0
SG A:CAS384 2.6 49.7 1.0
CB A:CAS384 3.2 44.1 1.0
CA A:CAS384 3.8 45.0 1.0
CE3 A:TRP324 4.3 41.8 1.0
CD2 A:TRP324 4.3 42.7 1.0
CG A:TRP324 4.5 43.0 1.0
CB A:TRP324 4.5 43.8 1.0
N A:CAS384 4.8 42.6 1.0
O A:CAS384 4.8 45.4 1.0
C A:CAS384 4.8 45.4 1.0
CZ3 A:TRP324 4.9 40.0 1.0
CD1 A:LEU328 4.9 43.6 1.0

Arsenic binding site 2 out of 2 in 4k5k

Go back to Arsenic Binding Sites List in 4k5k
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane


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 ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:77.6
occ:1.00
 AS B:CAS384 0.0 77.6 1.0
CE1 B:CAS384 2.0 67.2 1.0
CE2 B:CAS384 2.0 70.9 1.0
SG B:CAS384 2.5 53.1 1.0
CB B:CAS384 3.1 52.3 1.0
CA B:CAS384 3.8 53.4 1.0
CE3 B:TRP324 4.4 50.9 1.0
CB B:TRP324 4.4 56.6 1.0
CD2 B:TRP324 4.5 52.5 1.0
CG B:TRP324 4.5 54.8 1.0
N B:CAS384 4.8 52.1 1.0
CD2 B:LEU328 4.8 57.1 1.0
C B:CAS384 4.9 53.4 1.0
O B:CAS384 5.0 52.2 1.0

Reference:

Q.Jing, H.Li, G.Chreifi, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Chiral Linkers to Improve Selectivity of Double-Headed Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem.Lett. V. 23 5674 2013.
ISSN: ISSN 0960-894X
PubMed: 23993333
DOI: 10.1016/J.BMCL.2013.08.034
Page generated: Sat Dec 12 01:44:00 2020

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