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Arsenic in PDB 4car: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine, PDB code: 4car 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) 48.33 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.760, 106.299, 156.676, 90.00, 90.00, 90.00
R / Rfree (%) 15.403 / 19.779

Other elements in 4car:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
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 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine (pdb code 4car). 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 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine, PDB code: 4car:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 4car

Go back to Arsenic Binding Sites List in 4car
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-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 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:65.8
occ:1.00
 AS A:CAS384 0.0 65.8 1.0
CE1 A:CAS384 2.0 56.1 1.0
CE2 A:CAS384 2.0 61.3 1.0
SG A:CAS384 2.5 38.7 1.0
CB A:CAS384 3.1 34.7 1.0
CA A:CAS384 3.7 34.3 1.0
CE3 A:TRP324 4.3 32.4 1.0
CD2 A:TRP324 4.5 33.8 1.0
N A:CAS384 4.6 35.4 1.0
CG A:TRP324 4.6 33.7 1.0
CB A:TRP324 4.7 36.0 1.0
CD1 A:LEU328 4.8 39.2 1.0
C A:CAS384 4.8 35.9 1.0
O A:CAS384 4.9 39.1 1.0
CZ3 A:TRP324 5.0 32.8 1.0

Arsenic binding site 2 out of 2 in 4car

Go back to Arsenic Binding Sites List in 4car
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((3-Fluorophenethylamino)Methyl) Quinolin-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 7-((3-Fluorophenethylamino)Methyl) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:69.8
occ:1.00
 AS B:CAS384 0.0 69.8 1.0
CE1 B:CAS384 2.0 58.9 1.0
CE2 B:CAS384 2.0 57.7 1.0
SG B:CAS384 2.6 52.8 1.0
CB B:CAS384 3.2 46.8 1.0
CA B:CAS384 3.9 47.4 1.0
CB B:TRP324 4.0 53.3 1.0
CE3 B:TRP324 4.1 47.7 1.0
CD2 B:TRP324 4.2 52.5 1.0
CG B:TRP324 4.2 53.7 1.0
CD2 B:LEU328 4.8 46.0 1.0
N B:CAS384 4.8 46.3 1.0
CZ3 B:TRP324 4.8 45.2 1.0
C B:CAS384 5.0 48.0 1.0
O B:TRP324 5.0 50.3 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Simplified 2-Aminoquinoline-Based Scaffold For Potent and Selective Neuronal Nitric Oxide Synthase Inhibition. J.Med.Chem. V. 57 1513 2014.
ISSN: ISSN 0022-2623
PubMed: 24472039
DOI: 10.1021/JM401838X
Page generated: Wed Jul 10 11:58:31 2024

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