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Arsenic in PDB 4cwv: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-((5-(Pyridin- 2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-((5-(Pyridin- 2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-((5-(Pyridin- 2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-((5-(Pyridin- 2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin-2-Amine, PDB code: 4cwv 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) 39.36 / 2.34
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.292, 106.731, 156.938, 90.00, 90.00, 90.00
R / Rfree (%) 17.716 / 22.429

Other elements in 4cwv:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-((5-(Pyridin- 2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin-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 4-Methyl-6-(((3R,4R)-4-((5-(Pyridin- 2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin-2-Amine (pdb code 4cwv). 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 4-Methyl-6-(((3R,4R)-4-((5-(Pyridin- 2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin-2-Amine, PDB code: 4cwv:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4cwv

Go back to Arsenic Binding Sites List in 4cwv
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-((5-(Pyridin- 2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin-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 4-Methyl-6-(((3R,4R)-4-((5-(Pyridin- 2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:70.7
occ:1.00
 AS A:CAS384 0.0 70.7 1.0
CE1 A:CAS384 2.0 71.0 1.0
CE2 A:CAS384 2.0 70.2 1.0
SG A:CAS384 2.5 52.3 1.0
CB A:CAS384 3.2 48.9 1.0
CA A:CAS384 3.9 49.5 1.0
CE3 A:TRP324 4.4 44.0 1.0
CD2 A:TRP324 4.5 45.7 1.0
CB A:TRP324 4.6 49.4 1.0
CG A:TRP324 4.6 48.3 1.0
N A:CAS384 4.8 48.6 1.0
C A:CAS384 4.9 49.6 1.0
O A:CAS384 4.9 50.0 1.0
CD1 A:LEU328 5.0 50.2 1.0

Arsenic binding site 2 out of 2 in 4cwv

Go back to Arsenic Binding Sites List in 4cwv
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-((5-(Pyridin- 2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin-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 4-Methyl-6-(((3R,4R)-4-((5-(Pyridin- 2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:87.8
occ:1.00
 AS B:CAS384 0.0 87.8 1.0
CE2 B:CAS384 2.0 86.0 1.0
CE1 B:CAS384 2.0 86.0 1.0
SG B:CAS384 2.5 66.9 1.0
CB B:CAS384 3.4 62.8 1.0
CA B:CAS384 3.8 63.7 1.0
N B:CAS384 4.6 62.0 1.0
CE3 B:TRP324 4.7 55.2 1.0
CB B:TRP324 4.8 64.5 1.0
CD2 B:LEU328 4.8 57.3 1.0
CD2 B:TRP324 4.9 58.3 1.0
CG B:TRP324 4.9 61.9 1.0

Reference:

H.Li, J.Jamal, S.L.Delker, C.Plaza, H.Ji, Q.Jing, H.Huang, S.Kang, R.B.Silverman, T.L.Poulos. Mobility of A Conserved Tyrosine Residue Controls Isoform- Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases. Biochemistry V. 53 5272 2014.
ISSN: ISSN 0006-2960
PubMed: 25089924
DOI: 10.1021/BI500561H
Page generated: Wed Jul 10 12:02:37 2024

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