Fluorine in PDB 8qch: Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001

Protein crystallography data

The structure of Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001, PDB code: 8qch was solved by C.Zimberger, B.Canard, F.Ferron, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 105.53 / 2.44
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 142.757, 142.983, 156.399, 90, 90, 90
R / Rfree (%) 21.4 / 24.3

Other elements in 8qch:

The structure of Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001 also contains other interesting chemical elements:

Sodium (Na) 1 atom
Zinc (Zn) 8 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001 (pdb code 8qch). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001, PDB code: 8qch:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 8qch

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Fluorine binding site 1 out of 8 in the Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:55.8
occ:1.00
 F A:EIF401 0.0 55.8 1.0
C1 A:EIF401 1.4 54.9 1.0
C A:EIF401 2.4 54.6 1.0
C5 A:EIF401 2.4 54.5 1.0
C2 A:EIF401 2.4 54.5 1.0
O A:EIF401 2.7 54.4 1.0
O A:HOH519 2.9 37.6 1.0
O A:HOH510 2.9 40.1 1.0
C3 A:EIF401 3.0 53.6 1.0
O5 A:EIF401 3.1 54.0 1.0
CA A:GLY181 3.4 45.0 1.0
N A:GLY181 3.5 44.0 1.0
N A:EIF401 3.6 54.6 1.0
OD2 A:ASP148 3.7 57.1 1.0
N2 A:EIF401 4.1 54.7 1.0
CG A:ASP148 4.1 54.4 1.0
O A:HOH554 4.1 38.7 1.0
C8 A:EIF401 4.2 54.6 1.0
OG A:SER180 4.3 46.9 1.0
OD1 A:ASP148 4.4 55.7 1.0
C A:SER180 4.5 43.8 1.0
C4 A:EIF401 4.5 52.0 1.0
C A:GLY181 4.7 46.2 1.0
C6 A:EIF401 4.7 54.9 1.0
CB A:SER180 4.7 44.8 1.0
OG1 A:THR107 4.9 40.3 1.0
CB A:ASP148 4.9 48.0 1.0
O A:HOH516 5.0 40.2 1.0

Fluorine binding site 2 out of 8 in 8qch

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Fluorine binding site 2 out of 8 in the Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:55.8
occ:1.00
 F B:EIF1001 0.0 55.8 1.0
C1 B:EIF1001 1.4 55.7 1.0
C B:EIF1001 2.3 55.5 1.0
C5 B:EIF1001 2.4 56.0 1.0
C2 B:EIF1001 2.5 55.5 1.0
O B:EIF1001 2.7 55.2 1.0
O B:HOH1118 2.9 56.0 1.0
C3 B:EIF1001 3.2 55.4 1.0
CA B:GLY181 3.2 50.9 1.0
O5 B:EIF1001 3.3 55.6 1.0
N B:GLY181 3.3 49.5 1.0
N B:EIF1001 3.6 56.5 1.0
N2 B:EIF1001 3.8 57.4 1.0
OD2 B:ASP148 3.8 61.3 1.0
C8 B:EIF1001 4.0 57.1 1.0
O B:HOH1142 4.2 38.0 1.0
CG B:ASP148 4.2 58.7 1.0
OG B:SER180 4.3 47.8 1.0
C B:SER180 4.4 48.6 1.0
OD1 B:ASP148 4.5 59.3 1.0
C B:GLY181 4.5 52.4 1.0
CB B:SER180 4.6 47.4 1.0
C4 B:EIF1001 4.7 55.3 1.0
C6 B:EIF1001 4.7 56.4 1.0
C9 B:EIF1001 4.9 57.3 1.0

Fluorine binding site 3 out of 8 in 8qch

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Fluorine binding site 3 out of 8 in the Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:52.6
occ:1.00
 F C:EIF401 0.0 52.6 1.0
C1 C:EIF401 1.4 51.7 1.0
C C:EIF401 2.4 51.6 1.0
C5 C:EIF401 2.4 51.6 1.0
C2 C:EIF401 2.5 50.7 1.0
O C:EIF401 2.7 50.6 1.0
O C:HOH534 3.0 42.8 1.0
C3 C:EIF401 3.1 49.8 1.0
O5 C:EIF401 3.2 50.7 1.0
CA C:GLY181 3.4 46.5 1.0
OD2 C:ASP148 3.5 60.6 1.0
NH2 C:ARG150 3.5 72.4 1.0
N C:GLY181 3.6 45.9 1.0
N C:EIF401 3.7 52.1 1.0
CG C:ASP148 4.0 57.9 1.0
N2 C:EIF401 4.2 52.9 1.0
OD1 C:ASP148 4.3 58.8 1.0
C8 C:EIF401 4.3 52.7 1.0
NH1 C:ARG150 4.4 72.9 1.0
CZ C:ARG150 4.4 73.3 1.0
OG C:SER180 4.5 48.1 1.0
C4 C:EIF401 4.6 47.7 1.0
C C:SER180 4.6 45.7 1.0
C C:GLY181 4.6 47.6 1.0
C6 C:EIF401 4.7 52.3 1.0
CB C:ASP148 4.8 51.6 1.0
CB C:SER180 4.9 46.3 1.0
O C:HOH552 4.9 82.7 1.0
OG1 C:THR107 5.0 42.3 1.0

Fluorine binding site 4 out of 8 in 8qch

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Fluorine binding site 4 out of 8 in the Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F403

b:47.5
occ:1.00
 F D:EIF403 0.0 47.5 1.0
C1 D:EIF403 1.4 47.2 1.0
C D:EIF403 2.4 47.2 1.0
C5 D:EIF403 2.4 47.2 1.0
C2 D:EIF403 2.4 47.0 1.0
O D:EIF403 2.7 47.3 1.0
C3 D:EIF403 2.9 46.6 1.0
OD2 D:ASP148 3.0 54.8 1.0
O5 D:EIF403 3.1 47.0 1.0
CA D:GLY181 3.6 49.0 1.0
CG D:ASP148 3.7 52.3 1.0
N D:EIF403 3.7 47.8 1.0
N D:GLY181 3.9 48.6 1.0
O D:HOH537 4.3 39.0 1.0
OD1 D:ASP148 4.3 53.0 1.0
N2 D:EIF403 4.4 48.2 1.0
C4 D:EIF403 4.4 45.9 1.0
C8 D:EIF403 4.4 48.1 1.0
CB D:ASP148 4.5 47.5 1.0
OG D:SER180 4.6 50.1 1.0
OG1 D:THR107 4.8 47.0 1.0
C6 D:EIF403 4.8 47.7 1.0
C D:SER180 4.8 48.7 1.0
C D:GLY181 4.9 49.4 1.0

Fluorine binding site 5 out of 8 in 8qch

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Fluorine binding site 5 out of 8 in the Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F402

b:46.1
occ:1.00
 F E:EIF402 0.0 46.1 1.0
C1 E:EIF402 1.4 45.7 1.0
C E:EIF402 2.4 45.4 1.0
C5 E:EIF402 2.4 45.9 1.0
C2 E:EIF402 2.5 45.3 1.0
O E:EIF402 2.6 45.4 1.0
O E:HOH516 3.0 47.4 1.0
O E:HOH548 3.1 49.6 1.0
C3 E:EIF402 3.1 45.1 1.0
O5 E:EIF402 3.2 45.5 1.0
CA E:GLY181 3.3 41.6 1.0
N E:GLY181 3.6 41.2 1.0
OD2 E:ASP148 3.6 52.3 1.0
N E:EIF402 3.6 46.7 1.0
CG E:ASP148 4.0 49.2 1.0
N2 E:EIF402 4.0 47.9 1.0
C8 E:EIF402 4.2 47.4 1.0
OD1 E:ASP148 4.3 49.2 1.0
O E:HOH549 4.4 47.6 1.0
OG E:SER180 4.5 44.9 1.0
C E:SER180 4.6 41.5 1.0
C4 E:EIF402 4.6 44.2 1.0
C E:GLY181 4.6 42.5 1.0
C6 E:EIF402 4.8 47.0 1.0
CB E:ASP148 4.8 43.5 1.0
CB E:SER180 4.9 43.0 1.0
OG1 E:THR107 5.0 41.6 1.0

Fluorine binding site 6 out of 8 in 8qch

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Fluorine binding site 6 out of 8 in the Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F401

b:49.2
occ:1.00
 F F:EIF401 0.0 49.2 1.0
C1 F:EIF401 1.4 49.0 1.0
C F:EIF401 2.4 48.7 1.0
C5 F:EIF401 2.4 49.2 1.0
C2 F:EIF401 2.5 48.8 1.0
O F:EIF401 2.7 48.6 1.0
C3 F:EIF401 3.1 48.5 1.0
O5 F:EIF401 3.2 48.8 1.0
CA F:GLY181 3.2 47.8 1.0
NH2 F:ARG150 3.3 74.8 1.0
N F:GLY181 3.4 46.8 1.0
N F:EIF401 3.6 49.9 1.0
OD2 F:ASP148 3.6 57.9 1.0
CG F:ASP148 3.9 55.4 1.0
N2 F:EIF401 4.0 50.9 1.0
C8 F:EIF401 4.2 50.5 1.0
OD1 F:ASP148 4.2 56.0 1.0
CZ F:ARG150 4.3 75.4 1.0
OG F:SER180 4.4 48.2 1.0
NE F:ARG150 4.4 73.3 1.0
C F:SER180 4.4 46.5 1.0
C F:GLY181 4.5 49.0 1.0
C4 F:EIF401 4.6 47.5 1.0
C6 F:EIF401 4.7 50.2 1.0
CB F:ASP148 4.8 50.5 1.0
CB F:SER180 4.8 46.3 1.0

Fluorine binding site 7 out of 8 in 8qch

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Fluorine binding site 7 out of 8 in the Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F402

b:54.3
occ:1.00
 F G:EIF402 0.0 54.3 1.0
C1 G:EIF402 1.4 53.3 1.0
C G:EIF402 2.3 53.1 1.0
C5 G:EIF402 2.4 53.0 1.0
C2 G:EIF402 2.5 52.7 1.0
O G:EIF402 2.7 52.7 1.0
C3 G:EIF402 3.1 51.8 1.0
O5 G:EIF402 3.2 52.5 1.0
CA G:GLY181 3.3 50.7 1.0
N G:GLY181 3.5 50.0 1.0
N G:EIF402 3.6 53.1 1.0
OD2 G:ASP148 3.7 62.0 1.0
O G:HOH563 3.8 44.3 1.0
N2 G:EIF402 4.0 53.7 1.0
OG G:SER180 4.1 52.3 1.0
CG G:ASP148 4.1 59.0 1.0
C8 G:EIF402 4.2 53.3 1.0
OD1 G:ASP148 4.4 59.4 1.0
C G:GLY181 4.5 51.2 1.0
C4 G:EIF402 4.6 50.2 1.0
C G:SER180 4.6 49.6 1.0
C6 G:EIF402 4.7 52.8 1.0
CB G:SER180 4.9 50.2 1.0
CB G:ASP148 5.0 53.6 1.0

Fluorine binding site 8 out of 8 in 8qch

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Fluorine binding site 8 out of 8 in the Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Adenosine Deaminase-Like Protein in Complex with Compound AT8001 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F401

b:59.1
occ:1.00
 F H:EIF401 0.0 59.1 1.0
C1 H:EIF401 1.4 58.3 1.0
C H:EIF401 2.4 58.1 1.0
C5 H:EIF401 2.4 57.8 1.0
C2 H:EIF401 2.5 57.6 1.0
O H:EIF401 2.7 57.5 1.0
C3 H:EIF401 3.1 57.0 1.0
O5 H:EIF401 3.1 57.4 1.0
CA H:GLY181 3.4 56.2 1.0
OD2 H:ASP148 3.5 65.7 1.0
N H:GLY181 3.6 55.5 1.0
NH2 H:ARG150 3.6 79.5 1.0
N H:EIF401 3.7 57.8 1.0
CG H:ASP148 3.9 63.3 1.0
OD1 H:ASP148 4.2 63.5 1.0
N2 H:EIF401 4.2 57.7 1.0
CZ H:ARG150 4.3 80.2 1.0
NH1 H:ARG150 4.3 79.0 1.0
C8 H:EIF401 4.3 57.9 1.0
OG H:SER180 4.5 57.8 1.0
C4 H:EIF401 4.6 55.7 1.0
C H:SER180 4.6 55.1 1.0
C H:GLY181 4.7 57.3 1.0
CB H:ASP148 4.7 59.2 1.0
C6 H:EIF401 4.8 57.6 1.0
O H:HOH514 4.9 56.8 1.0
OG1 H:THR107 4.9 56.9 1.0
CB H:SER180 5.0 55.4 1.0

Reference:

A.Chazot, C.Zimberger, M.Feracci, A.Moussa, S.Good, J.P.Sommadossi, K.Alvarez, F.Ferron, B.Canard. The Activation Chain of the Broad-Spectrum Antiviral Bemnifosbuvir at Atomic Resolution Plos Biol. 2024.
ISSN: ESSN 1545-7885
DOI: 10.1371/JOURNAL.PBIO.3002743
Page generated: Sun Aug 11 11:21:14 2024

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