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Arsenic in PDB 4cww: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(((3R,4R)-4-((5-(4- Methylpyridin-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-(4- Methylpyridin-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-(4- Methylpyridin-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-(4- Methylpyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl) Pyridin-2-Amine, PDB code: 4cww 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) 42.73 / 2.16
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.986, 106.787, 156.839, 90.00, 90.00, 90.00
R / Rfree (%) 17.145 / 21.197

Other elements in 4cww:

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

Arsenic binding site 1 out of 2 in 4cww

Go back to Arsenic Binding Sites List in 4cww
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-(4- Methylpyridin-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-(4- Methylpyridin-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:61.2
occ:1.00
 AS A:CAS384 0.0 61.2 1.0
CE1 A:CAS384 2.0 61.6 1.0
CE2 A:CAS384 2.0 62.1 1.0
SG A:CAS384 2.5 43.4 1.0
CB A:CAS384 3.1 38.4 1.0
CA A:CAS384 3.7 39.3 1.0
CE3 A:TRP324 4.1 37.2 1.0
CD2 A:TRP324 4.2 38.9 1.0
CB A:TRP324 4.3 41.3 1.0
CG A:TRP324 4.3 40.6 1.0
N A:CAS384 4.7 38.3 1.0
C A:CAS384 4.7 38.7 1.0
O A:CAS384 4.8 39.3 1.0
CD1 A:LEU328 4.8 42.0 1.0
CZ3 A:TRP324 4.8 36.0 1.0

Arsenic binding site 2 out of 2 in 4cww

Go back to Arsenic Binding Sites List in 4cww
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-(4- Methylpyridin-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-(4- Methylpyridin-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:64.9
occ:1.00
 AS B:CAS384 0.0 64.9 1.0
CE2 B:CAS384 2.0 67.1 1.0
CE1 B:CAS384 2.0 65.8 1.0
SG B:CAS384 2.4 51.0 1.0
CB B:CAS384 3.3 49.3 1.0
CA B:CAS384 3.8 50.0 1.0
N B:CAS384 4.6 49.4 1.0
CE3 B:TRP324 4.7 50.1 1.0
CB B:TRP324 4.7 53.0 1.0
CD2 B:TRP324 4.8 50.6 1.0
CG B:TRP324 4.8 52.6 1.0
C B:CAS384 4.9 49.7 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 12:03:11 2024

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