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Arsenic in PDB 5fj3: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate, PDB code: 5fj3 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) 62.962 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.670, 106.360, 156.240, 90.00, 90.00, 90.00
R / Rfree (%) 18.04 / 23.02

Other elements in 5fj3:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate also contains other interesting chemical elements:

Zinc (Zn) 1 atom
Iron (Fe) 2 atoms
Chlorine (Cl) 2 atoms

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate (pdb code 5fj3). 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-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate, PDB code: 5fj3:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in 5fj3

Go back to Arsenic Binding Sites List in 5fj3
Arsenic binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate


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-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As384

b:0.9
occ:1.00
 AS A:CAS384 0.0 0.9 1.0
CE2 A:CAS384 2.0 61.1 1.0
CE1 A:CAS384 2.0 81.8 1.0
SG A:CAS384 2.4 65.1 1.0
CB A:CAS384 3.3 51.2 1.0
CA A:CAS384 4.0 50.2 1.0
CD1 A:LEU328 4.6 45.6 1.0
CE3 A:TRP324 4.8 48.7 1.0
N A:CAS384 4.8 48.4 1.0
CD2 A:TRP324 4.9 51.2 1.0
CB A:TRP324 5.0 55.1 1.0

Arsenic binding site 2 out of 2 in 5fj3

Go back to Arsenic Binding Sites List in 5fj3
Arsenic binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with 7-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate


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-((4-Chloro-3-((Methylamino)Methyl) Phenoxy)Methyl)Quinolin-2-Amine in the Absence of Acetate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As384

b:0.9
occ:1.00
 AS B:CAS384 0.0 0.9 1.0
CE2 B:CAS384 2.0 1.0 1.0
CE1 B:CAS384 2.0 80.6 1.0
SG B:CAS384 2.4 0.8 1.0
CB B:CAS384 3.0 73.7 1.0
CA B:CAS384 3.5 71.2 1.0
N B:CAS384 4.4 67.3 1.0
CE3 B:TRP324 4.5 69.4 1.0
C B:CAS384 4.7 70.9 1.0
CD2 B:TRP324 4.8 70.9 1.0
O B:CAS384 4.9 73.0 1.0
CZ3 B:TRP324 5.0 65.6 1.0

Reference:

M.A.Cinelli, H.Li, A.V.Pensa, S.Kang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Phenyl Ether- and Aniline-Containing 2-Aminoquinolines As Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 58 8694 2015.
ISSN: ISSN 0022-2623
PubMed: 26469213
DOI: 10.1021/ACS.JMEDCHEM.5B01330
Page generated: Wed Jul 10 12:48:58 2024

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