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Arsenic in PDB 4c3a: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4- Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine

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

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4- Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy) Methyl)-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-((((3S, 5R)-5-(((6-Amino-4- Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine, PDB code: 4c3a 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) 48.30 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.721, 106.251, 156.665, 90.00, 90.00, 90.00
R / Rfree (%) 16.55 / 21.184

Other elements in 4c3a:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4- Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy) Methyl)-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-((((3S, 5R)-5-(((6-Amino-4- Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine (pdb code 4c3a). 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-((((3S, 5R)-5-(((6-Amino-4- Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine, PDB code: 4c3a:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4c3a

Go back to Arsenic Binding Sites List in 4c3a
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4- Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy) Methyl)-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-((((3S, 5R)-5-(((6-Amino-4- Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:71.9
occ:1.00
 AS A:CAS384 0.0 71.9 1.0
CE1 A:CAS384 2.0 57.6 1.0
CE2 A:CAS384 2.0 67.9 1.0
SG A:CAS384 2.5 47.6 1.0
CB A:CAS384 3.1 43.5 1.0
CA A:CAS384 3.7 43.1 1.0
CE3 A:TRP324 4.1 37.8 1.0
CD2 A:TRP324 4.2 39.9 1.0
CG A:TRP324 4.3 41.2 1.0
CB A:TRP324 4.4 44.1 1.0
N A:CAS384 4.7 42.9 1.0
C A:CAS384 4.7 42.9 1.0
O A:CAS384 4.8 45.2 1.0
CZ3 A:TRP324 4.8 37.8 1.0
CE2 A:TRP324 4.9 39.2 1.0

Arsenic binding site 2 out of 2 in 4c3a

Go back to Arsenic Binding Sites List in 4c3a
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-((((3S, 5R)-5-(((6-Amino-4- Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy) Methyl)-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-((((3S, 5R)-5-(((6-Amino-4- Methylpyridin-2-Yl)Methoxy)Methyl)Pyrrolidin-3-Yl)Oxy) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:79.5
occ:1.00
 AS B:CAS384 0.0 79.5 1.0
CE2 B:CAS384 2.0 65.5 1.0
CE1 B:CAS384 2.0 66.5 1.0
SG B:CAS384 2.6 64.5 1.0
CB B:CAS384 3.3 57.4 1.0
CA B:CAS384 3.9 57.7 1.0
CB B:TRP324 4.2 59.6 1.0
CE3 B:TRP324 4.3 56.7 1.0
CG B:TRP324 4.4 60.2 1.0
CD2 B:TRP324 4.4 57.7 1.0
N B:CAS384 4.8 56.7 1.0
C B:CAS384 5.0 56.0 1.0
CD2 B:LEU328 5.0 59.9 1.0

Reference:

Q.Jing, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. An Accessible Chiral Linker to Enhance Potency and Selectivity of Neuronal Nitric Oxide Synthase Inhibitors. Acs Med.Chem.Lett. V. 5 56 2014.
ISSN: ISSN 1948-5875
PubMed: 24660051
DOI: 10.1021/ML400381S
Page generated: Wed Jul 10 11:58:30 2024

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