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Fluorine in PDB 6dxz: Rabbit N-Acylethanolamine-Hydrolyzing Acid Amidase (Naaa) in Complex with Non-Covalent Benzothiazole-Piperazine Inhibitor ARN19702, in Presence of Triton X-100

Enzymatic activity of Rabbit N-Acylethanolamine-Hydrolyzing Acid Amidase (Naaa) in Complex with Non-Covalent Benzothiazole-Piperazine Inhibitor ARN19702, in Presence of Triton X-100

All present enzymatic activity of Rabbit N-Acylethanolamine-Hydrolyzing Acid Amidase (Naaa) in Complex with Non-Covalent Benzothiazole-Piperazine Inhibitor ARN19702, in Presence of Triton X-100:
3.5.1.60;

Protein crystallography data

The structure of Rabbit N-Acylethanolamine-Hydrolyzing Acid Amidase (Naaa) in Complex with Non-Covalent Benzothiazole-Piperazine Inhibitor ARN19702, in Presence of Triton X-100, PDB code: 6dxz was solved by A.Gorelik, A.Gebai, K.Illes, D.Piomelli, B.Nagar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.94 / 2.70
Space group P 43 3 2
Cell size a, b, c (Å), α, β, γ (°) 159.143, 159.143, 159.143, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 22.2

Other elements in 6dxz:

The structure of Rabbit N-Acylethanolamine-Hydrolyzing Acid Amidase (Naaa) in Complex with Non-Covalent Benzothiazole-Piperazine Inhibitor ARN19702, in Presence of Triton X-100 also contains other interesting chemical elements:

Potassium (K) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Rabbit N-Acylethanolamine-Hydrolyzing Acid Amidase (Naaa) in Complex with Non-Covalent Benzothiazole-Piperazine Inhibitor ARN19702, in Presence of Triton X-100 (pdb code 6dxz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Rabbit N-Acylethanolamine-Hydrolyzing Acid Amidase (Naaa) in Complex with Non-Covalent Benzothiazole-Piperazine Inhibitor ARN19702, in Presence of Triton X-100, PDB code: 6dxz:

Fluorine binding site 1 out of 1 in 6dxz

Go back to Fluorine Binding Sites List in 6dxz
Fluorine binding site 1 out of 1 in the Rabbit N-Acylethanolamine-Hydrolyzing Acid Amidase (Naaa) in Complex with Non-Covalent Benzothiazole-Piperazine Inhibitor ARN19702, in Presence of Triton X-100


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rabbit N-Acylethanolamine-Hydrolyzing Acid Amidase (Naaa) in Complex with Non-Covalent Benzothiazole-Piperazine Inhibitor ARN19702, in Presence of Triton X-100 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:56.2
occ:1.00
 F28 B:WTF401 0.0 56.2 1.0
C27 B:WTF401 1.4 33.0 1.0
HB1 A:ALA65 2.4 49.0 1.0
HB3 A:ALA65 2.4 49.0 1.0
C26 B:WTF401 2.4 36.6 1.0
C29 B:WTF401 2.4 46.2 1.0
H261 B:WTF401 2.6 44.1 1.0
H291 B:WTF401 2.6 55.5 1.0
HG23 A:VAL66 2.7 38.6 1.0
CB A:ALA65 2.8 40.8 1.0
N A:VAL66 2.8 37.7 1.0
H A:VAL66 2.9 45.3 1.0
C A:ALA65 2.9 41.0 1.0
HG22 A:VAL66 3.0 38.6 1.0
HA A:VAL66 3.1 47.6 1.0
CG2 A:VAL66 3.2 32.1 1.0
CA A:VAL66 3.4 39.6 1.0
CA A:ALA65 3.4 35.5 1.0
HD11 B:LEU157 3.4 38.0 1.0
O A:ALA65 3.5 32.5 1.0
HD12 B:LEU157 3.6 38.0 1.0
HB2 A:ALA65 3.6 49.0 1.0
O A:VAL62 3.7 40.1 1.0
HG21 B:ILE153 3.7 69.1 1.0
HD13 B:LEU157 3.7 38.0 1.0
C30 B:WTF401 3.7 31.4 1.0
C24 B:WTF401 3.8 34.4 1.0
CD1 B:LEU157 3.8 31.6 1.0
CB A:VAL66 3.9 43.3 1.0
HG21 A:VAL66 4.1 38.6 1.0
HA A:ALA65 4.1 42.7 1.0
HG13 A:VAL62 4.1 39.4 1.0
HG22 B:ILE153 4.1 69.1 1.0
HA A:VAL62 4.1 45.4 1.0
C23 B:WTF401 4.2 27.8 1.0
CG2 B:ILE153 4.3 57.5 1.0
H A:ALA65 4.4 50.8 1.0
N A:ALA65 4.4 42.3 1.0
HG23 B:ILE153 4.4 69.1 1.0
HB A:VAL66 4.4 52.0 1.0
H301 B:WTF401 4.5 37.8 1.0
C A:VAL62 4.6 41.5 1.0
HG22 A:VAL69 4.7 68.1 1.0
HG12 A:VAL62 4.7 39.4 1.0
C A:VAL66 4.8 40.2 1.0
HD23 B:LEU154 4.8 50.7 1.0
CA A:VAL62 4.8 37.7 1.0
HG21 A:VAL69 4.9 68.1 1.0
CG1 A:VAL62 4.9 32.8 1.0

Reference:

A.Gorelik, A.Gebai, K.Illes, D.Piomelli, B.Nagar. Molecular Mechanism of Activation of the Immunoregulatory Amidase Naaa. Proc. Natl. Acad. Sci. V. 115 10032 2018U.S.A..
ISSN: ESSN 1091-6490
PubMed: 30301806
DOI: 10.1073/PNAS.1811759115
Page generated: Thu Aug 1 19:14:45 2024

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