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

Enzymatic activity of Human 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 Human 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 Human N-Acylethanolamine-Hydrolyzing Acid Amidase (Naaa) in Complex with Non-Covalent Benzothiazole-Piperazine Inhibitor ARN19702, in Presence of Triton X-100, PDB code: 6dxx 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) 46.11 / 2.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 76.610, 99.798, 92.756, 90.00, 96.13, 90.00
R / Rfree (%) 20.6 / 24.6

Other elements in 6dxx:

The structure of Human 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:

Chlorine (Cl) 12 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human N-Acylethanolamine-Hydrolyzing Acid Amidase (Naaa) in Complex with Non-Covalent Benzothiazole-Piperazine Inhibitor ARN19702, in Presence of Triton X-100 (pdb code 6dxx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human N-Acylethanolamine-Hydrolyzing Acid Amidase (Naaa) in Complex with Non-Covalent Benzothiazole-Piperazine Inhibitor ARN19702, in Presence of Triton X-100, PDB code: 6dxx:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6dxx

Go back to Fluorine Binding Sites List in 6dxx
Fluorine binding site 1 out of 3 in the Human 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 Human 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:F404

b:63.0
occ:1.00
 F28 B:WTF404 0.0 63.0 1.0
C27 B:WTF404 1.4 31.6 1.0
HB3 A:ALA63 2.2 48.0 1.0
O A:VAL60 2.4 43.6 1.0
HG3 A:MET64 2.4 43.9 1.0
C29 B:WTF404 2.5 37.0 1.0
C26 B:WTF404 2.5 24.9 1.0
H291 B:WTF404 2.7 44.9 1.0
H261 B:WTF404 2.7 30.4 1.0
H A:MET64 2.8 44.6 1.0
HG2 A:MET64 2.9 43.9 1.0
HG13 A:VAL60 2.9 44.4 1.0
CG A:MET64 3.0 36.1 1.0
HA A:VAL60 3.1 44.2 1.0
CB A:ALA63 3.1 39.5 1.0
HD11 B:LEU155 3.1 43.4 1.0
N A:MET64 3.1 36.7 1.0
HG12 A:VAL60 3.3 44.4 1.0
C A:VAL60 3.3 42.9 1.0
HB1 A:ALA63 3.3 48.0 1.0
HD13 B:LEU155 3.5 43.4 1.0
CG1 A:VAL60 3.5 36.5 1.0
CA A:VAL60 3.6 36.4 1.0
C A:ALA63 3.6 38.1 1.0
CD1 B:LEU155 3.6 35.7 1.0
HE3 A:MET64 3.7 69.3 1.0
C30 B:WTF404 3.8 34.0 1.0
C24 B:WTF404 3.8 41.2 1.0
HD12 B:LEU155 3.8 43.4 1.0
HB2 A:ALA63 3.8 48.0 1.0
CA A:ALA63 3.8 37.0 1.0
H A:ALA63 3.8 46.4 1.0
HA A:MET64 3.8 45.3 1.0
CA A:MET64 3.9 37.3 1.0
CB A:MET64 3.9 34.1 1.0
HE2 A:MET64 4.0 69.3 1.0
N A:ALA63 4.1 38.2 1.0
HB2 A:MET64 4.2 41.5 1.0
CB A:VAL60 4.2 30.7 1.0
CE A:MET64 4.2 57.3 1.0
C23 B:WTF404 4.3 35.2 1.0
HG11 A:VAL60 4.3 44.4 1.0
SD A:MET64 4.4 47.3 1.0
O A:ALA63 4.5 45.5 1.0
H301 B:WTF404 4.5 41.4 1.0
N A:ARG61 4.5 41.6 1.0
O A:LEU59 4.6 43.6 1.0
HA A:ALA63 4.7 45.0 1.0
HB3 A:MET64 4.7 41.5 1.0
HA A:ARG61 4.8 45.4 1.0
HG22 A:VAL60 4.8 40.0 1.0
HB A:VAL60 4.9 37.4 1.0
N A:VAL60 4.9 39.5 1.0
HD23 B:LEU152 4.9 48.6 1.0
HD21 B:LEU152 5.0 48.6 1.0

Fluorine binding site 2 out of 3 in 6dxx

Go back to Fluorine Binding Sites List in 6dxx
Fluorine binding site 2 out of 3 in the Human 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 2 of Human 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
D:F408

b:60.9
occ:1.00
 F28 D:WTF408 0.0 60.9 1.0
C27 D:WTF408 1.4 44.3 1.0
HB3 C:ALA63 2.1 63.6 1.0
C29 D:WTF408 2.5 39.8 1.0
C26 D:WTF408 2.5 41.1 1.0
HG3 C:MET64 2.5 53.7 1.0
H291 D:WTF408 2.6 48.3 1.0
H261 D:WTF408 2.7 49.8 1.0
H C:MET64 2.7 43.0 1.0
O C:VAL60 2.8 34.7 1.0
CB C:ALA63 2.9 52.6 1.0
N C:MET64 3.0 35.4 1.0
HG2 C:MET64 3.0 53.7 1.0
HB1 C:ALA63 3.0 63.6 1.0
HD11 D:LEU155 3.1 52.8 1.0
CG C:MET64 3.2 44.3 1.0
HD13 D:LEU155 3.3 52.8 1.0
C C:ALA63 3.4 39.9 1.0
HD12 D:LEU155 3.4 52.8 1.0
HA C:VAL60 3.4 56.8 1.0
CD1 D:LEU155 3.4 43.5 1.0
HG13 C:VAL60 3.4 53.4 1.0
CA C:ALA63 3.6 44.9 1.0
HA C:MET64 3.7 57.8 1.0
HB2 C:ALA63 3.7 63.6 1.0
CA C:MET64 3.7 47.7 1.0
C30 D:WTF408 3.8 34.6 1.0
C C:VAL60 3.8 43.6 1.0
C24 D:WTF408 3.8 50.1 1.0
H C:ALA63 3.8 61.3 1.0
HG12 C:VAL60 3.9 53.4 1.0
CB C:MET64 3.9 52.2 1.0
N C:ALA63 4.0 50.6 1.0
CA C:VAL60 4.1 46.9 1.0
CG1 C:VAL60 4.1 44.0 1.0
HE3 C:MET64 4.1 64.4 1.0
O C:ALA63 4.2 52.6 1.0
HB2 C:MET64 4.2 63.1 1.0
C23 D:WTF408 4.3 34.6 1.0
HE2 C:MET64 4.4 64.4 1.0
HA C:ALA63 4.5 54.4 1.0
H301 D:WTF408 4.5 42.1 1.0
CE C:MET64 4.6 53.2 1.0
HD23 D:LEU152 4.6 70.5 1.0
SD C:MET64 4.7 49.5 1.0
CB C:VAL60 4.7 43.5 1.0
HB3 C:MET64 4.8 63.1 1.0
O C:LEU59 4.8 53.1 1.0
HD21 D:LEU152 4.9 70.5 1.0
HG11 C:VAL60 4.9 53.4 1.0
HD22 D:LEU152 4.9 70.5 1.0
O D:ILE175 4.9 32.8 1.0
CG D:LEU155 4.9 42.8 1.0

Fluorine binding site 3 out of 3 in 6dxx

Go back to Fluorine Binding Sites List in 6dxx
Fluorine binding site 3 out of 3 in the Human 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 3 of Human 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
F:F405

b:62.9
occ:1.00
 F28 F:WTF405 0.0 62.9 1.0
C27 F:WTF405 1.4 39.6 1.0
HB3 E:ALA63 2.3 48.9 1.0
C29 F:WTF405 2.5 48.8 1.0
C26 F:WTF405 2.5 38.0 1.0
H261 F:WTF405 2.7 46.1 1.0
H291 F:WTF405 2.7 59.1 1.0
HB1 E:ALA63 2.7 48.9 1.0
HG3 E:MET64 2.8 50.0 1.0
HG2 E:MET64 2.9 50.0 1.0
CB E:ALA63 2.9 40.3 1.0
H E:MET64 3.0 53.3 1.0
HD11 F:LEU155 3.0 47.6 1.0
N E:MET64 3.0 44.0 1.0
O E:VAL60 3.2 40.8 1.0
C E:ALA63 3.2 43.1 1.0
CG E:MET64 3.3 41.2 1.0
HD12 F:LEU155 3.4 47.6 1.0
HA E:MET64 3.4 52.5 1.0
CD1 F:LEU155 3.5 39.2 1.0
HD13 F:LEU155 3.5 47.6 1.0
HG13 E:VAL60 3.6 41.6 1.0
CA E:ALA63 3.6 42.5 1.0
CA E:MET64 3.7 43.3 1.0
HB2 E:ALA63 3.7 48.9 1.0
HA E:VAL60 3.7 46.2 1.0
C30 F:WTF405 3.8 45.3 1.0
C24 F:WTF405 3.8 43.8 1.0
O E:ALA63 3.8 39.1 1.0
CB E:MET64 4.0 47.4 1.0
HG12 E:VAL60 4.2 41.6 1.0
H E:ALA63 4.2 47.4 1.0
C E:VAL60 4.2 43.6 1.0
HE2 E:MET64 4.3 61.6 1.0
C23 F:WTF405 4.3 40.6 1.0
CG1 E:VAL60 4.3 34.2 1.0
N E:ALA63 4.3 39.0 1.0
HE3 E:MET64 4.3 61.6 1.0
HG12 F:VAL151 4.4 58.6 1.0
CA E:VAL60 4.4 38.1 1.0
HA E:ALA63 4.4 51.6 1.0
HB2 E:MET64 4.5 57.4 1.0
H301 F:WTF405 4.5 55.0 1.0
HE2 F:PHE148 4.5 82.9 1.0
HG11 F:VAL151 4.5 58.6 1.0
CE E:MET64 4.6 50.9 1.0
SD E:MET64 4.8 47.9 1.0
HB3 E:MET64 4.8 57.4 1.0
CG1 F:VAL151 4.9 48.4 1.0
CG F:LEU155 4.9 40.7 1.0
CB E:VAL60 5.0 32.4 1.0
O E:LEU59 5.0 46.1 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: Sun Dec 13 12:48:34 2020

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