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Arsenic in PDB 4cx2: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-4- Methylpyridin-2-Amine

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

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-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-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-4- Methylpyridin-2-Amine, PDB code: 4cx2 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) 88.13 / 2.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.876, 106.572, 156.760, 90.00, 90.00, 90.00
R / Rfree (%) 16.258 / 20.122

Other elements in 4cx2:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-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-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-4- Methylpyridin-2-Amine (pdb code 4cx2). 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-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-4- Methylpyridin-2-Amine, PDB code: 4cx2:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4cx2

Go back to Arsenic Binding Sites List in 4cx2
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-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-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:62.0
occ:1.00
 AS A:CAS384 0.0 62.0 1.0
CE2 A:CAS384 2.0 55.0 1.0
CE1 A:CAS384 2.0 56.3 1.0
SG A:CAS384 2.5 40.2 1.0
CB A:CAS384 3.1 38.0 1.0
CA A:CAS384 3.7 38.6 1.0
CE3 A:TRP324 4.3 32.8 1.0
CD2 A:TRP324 4.3 35.0 1.0
CG A:TRP324 4.4 35.3 1.0
CB A:TRP324 4.5 36.5 1.0
N A:CAS384 4.7 37.4 1.0
C A:CAS384 4.8 38.8 1.0
O A:CAS384 4.8 39.9 1.0
CZ3 A:TRP324 4.9 32.9 1.0
CD1 A:LEU328 5.0 37.5 1.0

Arsenic binding site 2 out of 2 in 4cx2

Go back to Arsenic Binding Sites List in 4cx2
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-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-(5-(((3R,4R)-4-((6-Amino-4- Methylpyridin-2-Yl)Methyl)Pyrrolidin-3-Yl)Oxy)Pentyl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:80.8
occ:1.00
 AS B:CAS384 0.0 80.8 1.0
CE2 B:CAS384 2.0 76.1 1.0
CE1 B:CAS384 2.0 74.3 1.0
SG B:CAS384 2.6 62.5 1.0
CB B:CAS384 3.4 56.1 1.0
CA B:CAS384 4.0 55.5 1.0
CB B:TRP324 4.1 58.2 1.0
CE3 B:TRP324 4.3 53.4 1.0
CG B:TRP324 4.3 57.4 1.0
CD2 B:TRP324 4.4 55.0 1.0
N B:CAS384 4.9 53.4 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 12:05:37 2024

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