Fluorine in PDB 8khu: Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48

The structure of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48, PDB code: 8khu was solved by Z.Zhou, Z.H.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.04 / 2.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	66.207, 65.983, 86.412, 68.62, 68.42, 83.33
R / Rfree (%)	17.9 / 21.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48 (pdb code 8khu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48, PDB code: 8khu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48 within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:43.5 occ:1.00 F26 A:VX0203 0.0 43.5 1.0 C24 A:VX0203 1.3 43.7 1.0 C25 A:VX0203 2.3 46.9 1.0 C23 A:VX0203 2.4 44.8 1.0 F27 A:VX0203 2.9 47.9 1.0 CG2 A:ILE105 3.2 43.2 1.0 CB A:ILE105 3.5 38.9 1.0 C20 A:VX0203 3.6 49.7 1.0 OG A:SER106 3.6 42.7 1.0 C22 A:VX0203 3.7 46.8 1.0 CD1 A:TRP102 3.7 39.7 1.0 CD2 A:LEU30 3.8 36.2 1.0 O A:TRP102 4.0 35.2 1.0 C21 A:VX0203 4.1 47.7 1.0 N A:SER106 4.1 39.5 1.0 CA A:TRP102 4.2 30.5 1.0 CD1 A:ILE105 4.3 36.5 1.0 NE1 A:TRP102 4.3 38.8 1.0 C A:ILE105 4.4 40.1 1.0 CG A:TRP102 4.4 35.4 1.0 CG1 A:ILE105 4.5 35.8 1.0 CA A:ILE105 4.5 39.3 1.0 C A:TRP102 4.5 35.3 1.0 CA A:SER106 4.7 41.1 1.0 CB A:TRP102 4.7 36.9 1.0 F28 A:VX0203 4.7 49.2 1.0 CB A:SER106 4.7 42.3 1.0 N19 A:VX0203 4.7 50.6 1.0 O A:LEU101 4.8 32.5 1.0 CG2 A:THR33 4.8 36.2 1.0

Fluorine binding site 2 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48 within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:47.9 occ:1.00 F27 A:VX0203 0.0 47.9 1.0 C23 A:VX0203 1.3 44.8 1.0 C22 A:VX0203 2.4 46.8 1.0 C24 A:VX0203 2.5 43.7 1.0 F28 A:VX0203 2.7 49.2 1.0 F26 A:VX0203 2.9 43.5 1.0 CB A:THR33 3.1 36.9 1.0 OG1 A:THR33 3.1 38.5 1.0 CD2 A:LEU30 3.1 36.2 1.0 CG2 A:THR33 3.4 36.2 1.0 CA A:LEU30 3.6 34.4 1.0 C21 A:VX0203 3.7 47.7 1.0 C25 A:VX0203 3.7 46.9 1.0 CG A:LEU30 3.9 37.6 1.0 O A:ASP29 4.0 35.6 1.0 CD1 A:ILE105 4.0 36.5 1.0 CB A:LEU30 4.2 37.7 1.0 C20 A:VX0203 4.2 49.7 1.0 O A:LEU30 4.2 33.5 1.0 CG2 A:ILE105 4.3 43.2 1.0 N A:LEU30 4.4 32.4 1.0 C A:LEU30 4.4 36.8 1.0 CA A:THR33 4.5 31.6 1.0 C A:ASP29 4.5 37.1 1.0 CG A:PRO25 4.6 38.0 1.0 CB A:ILE105 4.8 38.9 1.0 CB A:PRO25 4.9 36.3 1.0 CG1 A:ILE105 5.0 35.8 1.0 N A:THR33 5.0 33.6 1.0

Fluorine binding site 3 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48 within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:49.2 occ:1.00 F28 A:VX0203 0.0 49.2 1.0 C22 A:VX0203 1.3 46.8 1.0 C23 A:VX0203 2.3 44.8 1.0 C21 A:VX0203 2.4 47.7 1.0 F27 A:VX0203 2.7 47.9 1.0 OG1 A:THR33 3.0 38.5 1.0 C24 A:VX0203 3.7 43.7 1.0 C20 A:VX0203 3.7 49.7 1.0 O A:ASP29 3.8 35.6 1.0 CG A:PRO25 3.9 38.0 1.0 CB A:THR33 4.0 36.9 1.0 CB A:PRO25 4.1 36.3 1.0 C25 A:VX0203 4.1 46.9 1.0 CG2 A:THR33 4.3 36.2 1.0 C A:ASP29 4.4 37.1 1.0 CB A:ASP29 4.7 38.5 1.0 F26 A:VX0203 4.7 43.5 1.0 N19 A:VX0203 4.8 50.6 1.0 CD2 A:LEU30 4.9 36.2 1.0 N A:LEU30 4.9 32.4 1.0 CA A:LEU30 4.9 34.4 1.0

Fluorine binding site 4 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48 within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:31.6 occ:1.00 F26 B:VX0202 0.0 31.6 1.0 C24 B:VX0202 1.3 34.9 1.0 C23 B:VX0202 2.3 32.6 1.0 C25 B:VX0202 2.4 31.9 1.0 F27 B:VX0202 2.6 43.1 1.0 CG2 B:ILE105 3.3 29.5 1.0 OG B:SER106 3.4 33.4 1.0 CD1 B:TRP102 3.5 29.6 1.0 C22 B:VX0202 3.6 37.4 1.0 CB B:ILE105 3.6 28.4 1.0 C20 B:VX0202 3.6 34.2 1.0 O B:TRP102 3.8 25.8 1.0 CD2 B:LEU30 4.0 32.5 1.0 N B:SER106 4.0 29.5 1.0 CA B:TRP102 4.1 24.6 1.0 C21 B:VX0202 4.1 37.4 1.0 NE1 B:TRP102 4.1 30.6 1.0 CG B:TRP102 4.3 31.4 1.0 C B:ILE105 4.3 31.8 1.0 C B:TRP102 4.4 27.7 1.0 CD1 B:ILE105 4.4 29.0 1.0 CA B:SER106 4.4 29.4 1.0 CB B:SER106 4.5 31.7 1.0 F28 B:VX0202 4.5 44.4 1.0 CA B:ILE105 4.6 31.0 1.0 CG1 B:ILE105 4.7 26.5 1.0 N19 B:VX0202 4.7 33.4 1.0 CB B:TRP102 4.7 29.2 1.0 O B:LEU101 4.9 26.3 1.0 O18 B:VX0202 4.9 35.4 1.0 O B:ILE105 4.9 30.9 1.0 CG2 B:THR33 5.0 32.8 1.0

Fluorine binding site 5 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48 within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:43.1 occ:1.00 F27 B:VX0202 0.0 43.1 1.0 C23 B:VX0202 1.3 32.6 1.0 C22 B:VX0202 2.4 37.4 1.0 C24 B:VX0202 2.4 34.9 1.0 F28 B:VX0202 2.5 44.4 1.0 F26 B:VX0202 2.6 31.6 1.0 CD2 B:LEU30 3.0 32.5 1.0 CB B:THR33 3.3 35.2 1.0 OG1 B:THR33 3.3 36.5 1.0 CG2 B:THR33 3.5 32.8 1.0 C21 B:VX0202 3.7 37.4 1.0 C25 B:VX0202 3.7 31.9 1.0 CA B:LEU30 3.8 29.5 1.0 CD1 B:ILE105 4.0 29.0 1.0 CG2 B:ILE105 4.1 29.5 1.0 C20 B:VX0202 4.2 34.2 1.0 CG B:LEU30 4.2 33.3 1.0 O B:ASP29 4.4 36.1 1.0 CB B:LEU30 4.4 27.9 1.0 O B:LEU30 4.5 31.2 1.0 CB B:ILE105 4.6 28.4 1.0 N B:LEU30 4.6 30.4 1.0 CG B:PRO25 4.7 32.6 1.0 C B:LEU30 4.7 31.1 1.0 CA B:THR33 4.8 33.9 1.0 C B:ASP29 4.9 31.1 1.0 CG1 B:ILE105 4.9 26.5 1.0

Fluorine binding site 6 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48 within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:44.4 occ:1.00 F28 B:VX0202 0.0 44.4 1.0 C22 B:VX0202 1.3 37.4 1.0 C23 B:VX0202 2.2 32.6 1.0 C21 B:VX0202 2.4 37.4 1.0 F27 B:VX0202 2.5 43.1 1.0 OG1 B:THR33 3.0 36.5 1.0 CB C:ARG127 3.4 35.8 1.0 C24 B:VX0202 3.5 34.9 1.0 C20 B:VX0202 3.7 34.2 1.0 CB B:THR33 3.9 35.2 1.0 O B:ASP29 4.0 36.1 1.0 CD C:ARG127 4.0 35.0 1.0 CG B:PRO25 4.0 32.6 1.0 C25 B:VX0202 4.1 31.9 1.0 CG2 B:THR33 4.3 32.8 1.0 CB B:PRO25 4.3 33.9 1.0 CG C:ARG127 4.3 34.5 1.0 O C:VAL124 4.4 39.2 1.0 CD2 B:LEU30 4.5 32.5 1.0 F26 B:VX0202 4.5 31.6 1.0 C B:ASP29 4.5 31.1 1.0 O C:ARG127 4.6 43.6 1.0 C C:ARG127 4.6 41.5 1.0 CA C:ARG127 4.6 37.0 1.0 CA C:VAL124 4.7 36.2 1.0 N19 B:VX0202 4.8 33.4 1.0 CB B:ASP29 4.8 33.9 1.0 CA B:LEU30 4.8 29.5 1.0 N B:LEU30 4.8 30.4 1.0 CG1 C:VAL124 4.9 37.2 1.0

Fluorine binding site 7 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48 within 5.0Å range: probe atom residue distance (Å) B Occ C:F202 b:37.0 occ:1.00 F26 C:VX0202 0.0 37.0 1.0 C24 C:VX0202 1.3 37.7 1.0 C23 C:VX0202 2.3 41.5 1.0 C25 C:VX0202 2.3 36.3 1.0 F27 C:VX0202 2.7 45.8 1.0 CG2 C:ILE105 3.4 30.2 1.0 CB C:ILE105 3.6 27.6 1.0 C22 C:VX0202 3.6 44.0 1.0 C20 C:VX0202 3.6 43.3 1.0 CD1 C:TRP102 3.6 29.8 1.0 OG C:SER106 3.7 35.2 1.0 CD2 C:LEU30 3.7 33.4 1.0 O C:TRP102 4.1 27.9 1.0 C21 C:VX0202 4.1 43.1 1.0 CA C:TRP102 4.2 27.1 1.0 CD1 C:ILE105 4.3 31.0 1.0 NE1 C:TRP102 4.3 30.6 1.0 N C:SER106 4.3 32.8 1.0 CG C:TRP102 4.4 29.4 1.0 C C:ILE105 4.5 33.2 1.0 CG1 C:ILE105 4.6 29.9 1.0 F28 C:VX0202 4.6 49.2 1.0 C C:TRP102 4.6 26.5 1.0 CA C:ILE105 4.6 32.4 1.0 CB C:TRP102 4.7 25.4 1.0 N19 C:VX0202 4.7 40.9 1.0 CG2 C:THR33 4.7 35.3 1.0 CB C:SER106 4.8 33.9 1.0 CA C:SER106 4.8 31.9 1.0 O C:LEU101 4.9 27.0 1.0

Fluorine binding site 8 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48 within 5.0Å range: probe atom residue distance (Å) B Occ C:F202 b:45.8 occ:1.00 F27 C:VX0202 0.0 45.8 1.0 C23 C:VX0202 1.3 41.5 1.0 C24 C:VX0202 2.4 37.7 1.0 C22 C:VX0202 2.4 44.0 1.0 F26 C:VX0202 2.7 37.0 1.0 F28 C:VX0202 2.7 49.2 1.0 CD2 C:LEU30 3.0 33.4 1.0 OG1 C:THR33 3.1 37.2 1.0 CB C:THR33 3.1 35.9 1.0 CG2 C:THR33 3.4 35.3 1.0 CA C:LEU30 3.6 31.2 1.0 C25 C:VX0202 3.7 36.3 1.0 C21 C:VX0202 3.7 43.1 1.0 CD1 C:ILE105 4.0 31.0 1.0 CG C:LEU30 4.0 32.0 1.0 O C:ASP29 4.1 38.5 1.0 CB C:LEU30 4.2 33.5 1.0 C20 C:VX0202 4.2 43.3 1.0 O C:LEU30 4.2 30.4 1.0 CG2 C:ILE105 4.2 30.2 1.0 N C:LEU30 4.4 31.8 1.0 C C:LEU30 4.4 31.0 1.0 CG C:PRO25 4.6 31.8 1.0 C C:ASP29 4.6 34.7 1.0 CA C:THR33 4.6 31.8 1.0 CB C:ILE105 4.7 27.6 1.0 CG1 C:ILE105 5.0 29.9 1.0

Fluorine binding site 9 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48 within 5.0Å range: probe atom residue distance (Å) B Occ C:F202 b:49.2 occ:1.00 F28 C:VX0202 0.0 49.2 1.0 C22 C:VX0202 1.3 44.0 1.0 C23 C:VX0202 2.3 41.5 1.0 C21 C:VX0202 2.4 43.1 1.0 F27 C:VX0202 2.7 45.8 1.0 OG1 C:THR33 2.9 37.2 1.0 C24 C:VX0202 3.6 37.7 1.0 C20 C:VX0202 3.7 43.3 1.0 O C:ASP29 3.8 38.5 1.0 CG C:PRO25 3.9 31.8 1.0 CB C:THR33 4.0 35.9 1.0 CB C:PRO25 4.1 35.0 1.0 C25 C:VX0202 4.1 36.3 1.0 CG2 C:THR33 4.3 35.3 1.0 C C:ASP29 4.4 34.7 1.0 CB C:ASP29 4.6 41.1 1.0 F26 C:VX0202 4.6 37.0 1.0 CD2 C:LEU30 4.7 33.4 1.0 N C:LEU30 4.8 31.8 1.0 N19 C:VX0202 4.8 40.9 1.0 CA C:LEU30 4.8 31.2 1.0

Fluorine binding site 10 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Thpp Derivatives 48 within 5.0Å range: probe atom residue distance (Å) B Occ D:F202 b:41.3 occ:1.00 F26 D:VX0202 0.0 41.3 1.0 C24 D:VX0202 1.3 43.0 1.0 C23 D:VX0202 2.3 45.9 1.0 C25 D:VX0202 2.3 45.4 1.0 F27 D:VX0202 2.7 46.3 1.0 O D:HOH339 3.0 52.9 1.0 CG2 D:ILE105 3.4 37.2 1.0 C22 D:VX0202 3.6 45.1 1.0 CD2 D:LEU30 3.6 31.1 1.0 C20 D:VX0202 3.6 47.7 1.0 CD1 D:TRP102 3.7 34.2 1.0 CB D:ILE105 3.7 28.7 1.0 OG D:SER106 3.9 38.3 1.0 C21 D:VX0202 4.1 47.3 1.0 O D:TRP102 4.2 30.1 1.0 CA D:TRP102 4.2 24.9 1.0 CD1 D:ILE105 4.3 30.3 1.0 NE1 D:TRP102 4.4 33.7 1.0 CG D:TRP102 4.4 34.7 1.0 N D:SER106 4.5 32.3 1.0 F28 D:VX0202 4.6 45.7 1.0 CG1 D:ILE105 4.6 31.6 1.0 CB D:TRP102 4.7 31.9 1.0 C D:TRP102 4.7 29.4 1.0 CG2 D:THR33 4.7 35.0 1.0 N19 D:VX0202 4.7 44.8 1.0 C D:ILE105 4.8 37.4 1.0 CA D:ILE105 4.8 32.4 1.0

B.Kou, Z.Zhang, X.Han, Z.Zhou, Z.Xu, X.Zhou, F.Shen, Y.Zhou, X.Tian, G.Yang, J.A.T.Young, H.Qiu, G.Ottaviani, A.Mayweg, W.Zhu, H.C.Shen, H.Liu, T.Hu. Discovery of 4,5,6,7-Tetrahydropyrazolo[1.5-A]Pyrizine Derivatives As Core Protein Allosteric Modulators (Cpams) For the Inhibition of Hepatitis B Virus. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37801325
DOI: 10.1021/ACS.JMEDCHEM.3C01145