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Arsenic in PDB 4k5j: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-1,3-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Butan-4-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-1,3-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Butan-4-Amine

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

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-1,3-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Butan-4-Amine, PDB code: 4k5j 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) 46.93 / 2.36
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.813, 106.289, 156.720, 90.00, 90.00, 90.00
R / Rfree (%) 16.1 / 21.4

Other elements in 4k5j:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-1,3-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Butan-4-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 (S)-1,3-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Butan-4-Amine (pdb code 4k5j). 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 (S)-1,3-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Butan-4-Amine, PDB code: 4k5j:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4k5j

Go back to Arsenic Binding Sites List in 4k5j
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-1,3-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Butan-4-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 (S)-1,3-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Butan-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:71.4
occ:1.00
 AS A:CAS384 0.0 71.4 1.0
CE1 A:CAS384 2.0 53.5 1.0
CE2 A:CAS384 2.0 61.5 1.0
SG A:CAS384 2.6 48.8 1.0
CB A:CAS384 3.0 43.8 1.0
CA A:CAS384 3.7 43.3 1.0
CE3 A:TRP324 4.1 39.5 1.0
CD2 A:TRP324 4.2 40.0 1.0
CG A:TRP324 4.4 42.3 1.0
CB A:TRP324 4.4 43.7 1.0
N A:CAS384 4.7 42.6 1.0
CZ3 A:TRP324 4.8 37.5 1.0
C A:CAS384 4.8 43.2 1.0
CD1 A:LEU328 4.8 40.8 1.0
O A:CAS384 4.8 43.7 1.0
CE2 A:TRP324 5.0 40.2 1.0

Arsenic binding site 2 out of 2 in 4k5j

Go back to Arsenic Binding Sites List in 4k5j
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (S)-1,3-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Butan-4-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 (S)-1,3-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Butan-4-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:81.8
occ:1.00
 AS B:CAS384 0.0 81.8 1.0
CE1 B:CAS384 2.0 66.6 1.0
CE2 B:CAS384 2.0 64.6 1.0
SG B:CAS384 2.6 65.6 1.0
CB B:CAS384 3.2 56.5 1.0
CA B:CAS384 3.9 57.5 1.0
CB B:TRP324 4.2 61.3 1.0
CE3 B:TRP324 4.2 56.2 1.0
CD2 B:TRP324 4.3 59.0 1.0
CG B:TRP324 4.3 61.3 1.0
N B:CAS384 4.8 56.8 1.0
CD2 B:LEU328 4.9 56.0 1.0
CZ3 B:TRP324 5.0 55.7 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: Wed Jul 10 12:13:47 2024

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