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Arsenic in PDB 4k5i: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Propan-3-Amine

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

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

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Propan-3-Amine, PDB code: 4k5i 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) 46.94 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.713, 106.426, 156.724, 90.00, 90.00, 90.00
R / Rfree (%) 16.7 / 20.8

Other elements in 4k5i:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Propan-3-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 (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Propan-3-Amine (pdb code 4k5i). 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 (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Propan-3-Amine, PDB code: 4k5i:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4k5i

Go back to Arsenic Binding Sites List in 4k5i
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Propan-3-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 (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Propan-3-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:62.5
occ:1.00
 AS A:CAS384 0.0 62.5 1.0
CE1 A:CAS384 2.0 51.3 1.0
CE2 A:CAS384 2.0 58.1 1.0
SG A:CAS384 2.5 41.3 1.0
CB A:CAS384 3.1 38.3 1.0
CA A:CAS384 3.7 37.2 1.0
CE3 A:TRP324 4.2 35.1 1.0
CD2 A:TRP324 4.4 36.0 1.0
CG A:TRP324 4.5 37.6 1.0
CB A:TRP324 4.5 38.4 1.0
N A:CAS384 4.7 35.9 1.0
C A:CAS384 4.8 37.8 1.0
CD1 A:LEU328 4.8 38.7 1.0
O A:CAS384 4.8 40.5 1.0
CZ3 A:TRP324 4.9 35.0 1.0

Arsenic binding site 2 out of 2 in 4k5i

Go back to Arsenic Binding Sites List in 4k5i
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Propan-3-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 (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)- Propan-3-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:70.2
occ:1.00
 AS B:CAS384 0.0 70.2 1.0
CE1 B:CAS384 2.0 64.2 1.0
CE2 B:CAS384 2.0 63.9 1.0
SG B:CAS384 2.6 57.9 1.0
CB B:CAS384 3.3 52.1 1.0
CA B:CAS384 3.9 51.5 1.0
CB B:TRP324 4.2 57.1 1.0
CE3 B:TRP324 4.2 54.9 1.0
CD2 B:TRP324 4.3 57.4 1.0
CG B:TRP324 4.4 57.5 1.0
N B:CAS384 4.9 49.8 1.0
CD2 B:LEU328 4.9 51.9 1.0
C B:CAS384 5.0 49.5 1.0
O B:CAS384 5.0 49.0 1.0
CZ3 B:TRP324 5.0 53.6 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 12:13:36 2024

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