Fluorine in PDB 5wre: Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)

The structure of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01), PDB code: 5wre 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)	33.20 / 1.95
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	65.241, 66.930, 87.071, 68.28, 69.02, 83.62
R / Rfree (%)	20.7 / 23.9

The structure of Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01) also contains other interesting chemical elements:

Chlorine

(Cl)

9 atoms

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 Heteroaryldihydropyrimidine (HAP_R01) (pdb code 5wre). 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 Heteroaryldihydropyrimidine (HAP_R01), PDB code: 5wre:
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 Heteroaryldihydropyrimidine (HAP_R01)


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 Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:28.4 occ:1.00 F18 A:7TL201 0.0 28.4 1.0 C14 A:7TL201 1.3 26.1 1.0 C13 A:7TL201 2.3 31.8 1.0 C15 A:7TL201 2.4 31.8 1.0 OG1 A:THR33 2.9 32.3 1.0 O A:ASP29 3.1 25.2 1.0 C12 A:7TL201 3.6 24.2 1.0 C A:ASP29 3.6 29.4 1.0 C16 A:7TL201 3.6 33.4 1.0 CB A:ASP29 3.7 24.6 1.0 CB A:PRO25 3.8 30.4 1.0 CB A:THR33 4.0 25.8 1.0 CG A:PRO25 4.0 29.2 1.0 N A:LEU30 4.2 29.8 1.0 C11 A:7TL201 4.2 27.8 1.0 CA A:ASP29 4.2 24.1 1.0 CA A:LEU30 4.4 23.8 1.0 CG2 A:THR33 4.5 24.2 1.0 CD2 A:LEU30 4.8 27.6 1.0 CG A:ASP29 4.9 46.4 1.0

Fluorine binding site 2 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


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 Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:36.7 occ:1.00 F33 A:7TL201 0.0 36.7 1.0 C27 A:7TL201 1.4 38.6 1.0 F34 A:7TL201 2.1 31.8 1.0 C26 A:7TL201 2.4 35.1 1.0 C28 A:7TL201 2.4 42.7 1.0 N25 A:7TL201 3.1 30.5 1.0 C29 A:7TL201 3.4 37.6 1.0 O A:HOH317 3.6 29.4 1.0 N07 A:7TL201 4.1 29.9 1.0 N20 A:7TL201 4.3 28.9 1.0 C24 A:7TL201 4.4 33.1 1.0 C30 A:7TL201 4.5 40.2 1.0 O32 A:7TL201 4.8 36.2 1.0 C19 A:7TL201 4.9 36.8 1.0 C06 A:7TL201 4.9 31.7 1.0 C08 A:7TL201 5.0 36.9 1.0

Fluorine binding site 3 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


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 Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:31.8 occ:1.00 F34 A:7TL201 0.0 31.8 1.0 C27 A:7TL201 1.4 38.6 1.0 F33 A:7TL201 2.1 36.7 1.0 C26 A:7TL201 2.4 35.1 1.0 C28 A:7TL201 2.4 42.7 1.0 N25 A:7TL201 3.5 30.5 1.0 C29 A:7TL201 3.5 37.6 1.0 C24 A:7TL201 4.7 33.1 1.0 C30 A:7TL201 4.9 40.2 1.0

Fluorine binding site 4 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


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 Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:25.8 occ:1.00 F18 B:7TL201 0.0 25.8 1.0 C14 B:7TL201 1.4 32.8 1.0 C13 B:7TL201 2.3 30.4 1.0 C15 B:7TL201 2.4 32.3 1.0 OG1 B:THR33 3.0 28.8 1.0 CB C:ARG127 3.2 20.2 1.0 O B:ASP29 3.2 22.9 1.0 C B:ASP29 3.6 28.8 1.0 C12 B:7TL201 3.6 22.4 1.0 C16 B:7TL201 3.6 29.8 1.0 CB B:PRO25 3.7 27.9 1.0 CD C:ARG127 3.8 24.6 1.0 CB B:ASP29 3.8 22.1 1.0 CG B:PRO25 3.9 26.9 1.0 O C:ARG127 4.0 34.3 1.0 CG C:ARG127 4.0 22.8 1.0 CB B:THR33 4.1 25.2 1.0 N B:LEU30 4.1 28.5 1.0 C11 B:7TL201 4.2 30.1 1.0 C C:ARG127 4.3 32.1 1.0 CA B:ASP29 4.3 21.7 1.0 CA C:ARG127 4.4 22.6 1.0 CA B:LEU30 4.4 23.1 1.0 CG2 B:THR33 4.6 21.4 1.0 CD2 B:LEU30 4.8 26.6 1.0 CG B:ASP29 4.9 30.3 1.0 O C:VAL124 4.9 29.4 1.0 CG B:LEU30 5.0 22.6 1.0

Fluorine binding site 5 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


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 Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:37.1 occ:1.00 F33 B:7TL201 0.0 37.1 1.0 C27 B:7TL201 1.4 31.4 1.0 F34 B:7TL201 2.1 32.6 1.0 C28 B:7TL201 2.4 30.5 1.0 C26 B:7TL201 2.4 26.4 1.0 N25 B:7TL201 3.1 27.5 1.0 CD C:PRO134 3.1 29.7 1.0 C29 B:7TL201 3.4 29.4 1.0 CB C:ARG133 3.5 33.9 1.0 CG2 C:THR128 3.5 24.7 1.0 OG1 C:THR128 3.6 24.1 1.0 CA C:ARG133 3.6 38.3 1.0 CB C:THR128 3.8 27.4 1.0 O B:HOH319 3.8 30.1 1.0 O C:HOH313 4.0 38.0 1.0 N07 B:7TL201 4.1 31.2 1.0 N C:PRO134 4.2 29.3 1.0 CG C:PRO134 4.2 35.2 1.0 CG C:ARG133 4.2 46.1 1.0 N20 B:7TL201 4.3 27.4 1.0 C24 B:7TL201 4.4 29.2 1.0 C C:ARG133 4.4 30.7 1.0 O C:ALA132 4.5 32.9 1.0 C30 B:7TL201 4.5 31.2 1.0 CD1 C:TRP125 4.6 27.4 1.0 N C:ARG133 4.7 28.1 1.0 C19 B:7TL201 4.8 33.9 1.0 C06 B:7TL201 4.8 31.4 1.0 O31 B:7TL201 4.9 29.8 1.0 C08 B:7TL201 4.9 32.6 1.0 C C:ALA132 5.0 35.7 1.0

Fluorine binding site 6 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


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 Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:32.6 occ:1.00 F34 B:7TL201 0.0 32.6 1.0 C27 B:7TL201 1.3 31.4 1.0 F33 B:7TL201 2.1 37.1 1.0 C26 B:7TL201 2.4 26.4 1.0 C28 B:7TL201 2.4 30.5 1.0 CD1 C:TRP125 2.9 27.4 1.0 CA C:TRP125 3.3 22.1 1.0 C29 B:7TL201 3.4 29.4 1.0 N25 B:7TL201 3.4 27.5 1.0 CD C:PRO134 3.5 29.7 1.0 CB C:TRP125 3.5 21.1 1.0 CG C:TRP125 3.5 26.2 1.0 O C:HOH330 3.9 46.8 1.0 OG1 C:THR128 3.9 24.1 1.0 CB C:ARG133 4.1 33.9 1.0 NE1 C:TRP125 4.1 26.4 1.0 CG C:ARG133 4.2 46.1 1.0 O C:TRP125 4.2 26.6 1.0 N C:TRP125 4.2 23.9 1.0 C C:TRP125 4.3 22.8 1.0 CG C:PRO134 4.3 35.2 1.0 CB C:THR128 4.3 27.4 1.0 N C:PRO134 4.6 29.3 1.0 C24 B:7TL201 4.7 29.2 1.0 O C:VAL124 4.7 29.4 1.0 CA C:ARG133 4.7 38.3 1.0 CG2 C:THR128 4.8 24.7 1.0 C30 B:7TL201 4.8 31.2 1.0 C C:VAL124 4.8 28.8 1.0 CD2 C:TRP125 4.8 31.9 1.0

Fluorine binding site 7 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


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 Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:27.6 occ:1.00 F18 C:7TL201 0.0 27.6 1.0 C14 C:7TL201 1.4 28.5 1.0 C13 C:7TL201 2.3 31.5 1.0 C15 C:7TL201 2.4 31.4 1.0 OG1 C:THR33 3.0 31.9 1.0 O C:ASP29 3.2 25.8 1.0 C C:ASP29 3.6 29.9 1.0 C12 C:7TL201 3.6 23.5 1.0 C16 C:7TL201 3.7 24.7 1.0 CB C:ASP29 3.7 27.1 1.0 CB C:PRO25 3.7 31.0 1.0 CG C:PRO25 4.0 30.8 1.0 N C:LEU30 4.0 30.3 1.0 CB C:THR33 4.1 28.8 1.0 C11 C:7TL201 4.2 24.2 1.0 CA C:ASP29 4.2 26.4 1.0 CA C:LEU30 4.4 29.5 1.0 CG2 C:THR33 4.6 32.7 1.0 CD2 C:LEU30 4.7 32.5 1.0 CG C:ASP29 4.8 33.0 1.0 CG C:LEU30 4.9 30.9 1.0

Fluorine binding site 8 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


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 Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:31.1 occ:1.00 F33 C:7TL201 0.0 31.1 1.0 C27 C:7TL201 1.3 30.6 1.0 F34 C:7TL201 2.1 27.8 1.0 C28 C:7TL201 2.3 33.0 1.0 C26 C:7TL201 2.4 28.0 1.0 N25 C:7TL201 3.5 34.4 1.0 C29 C:7TL201 3.5 32.6 1.0 O C:HOH322 3.7 27.2 1.0 N07 C:7TL201 4.1 27.8 1.0 N20 C:7TL201 4.1 29.8 1.0 C24 C:7TL201 4.5 36.6 1.0 C30 C:7TL201 4.6 37.5 1.0 C19 C:7TL201 4.7 35.4 1.0 C06 C:7TL201 4.8 29.8 1.0 C08 C:7TL201 4.9 33.0 1.0 C21 C:7TL201 4.9 30.8 1.0 O32 C:7TL201 4.9 33.0 1.0

Fluorine binding site 9 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


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 Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:27.8 occ:1.00 F34 C:7TL201 0.0 27.8 1.0 C27 C:7TL201 1.4 30.6 1.0 F33 C:7TL201 2.1 31.1 1.0 C26 C:7TL201 2.4 28.0 1.0 C28 C:7TL201 2.4 33.0 1.0 N25 C:7TL201 3.3 34.4 1.0 C29 C:7TL201 3.3 32.6 1.0 C24 C:7TL201 4.7 36.6 1.0 O C:HOH349 4.7 52.4 1.0 C30 C:7TL201 4.7 37.5 1.0

Fluorine binding site 10 out of 18 in the Hepatitis B Virus Core Protein Y132A Mutant in Complex with Heteroaryldihydropyrimidine (HAP_R01)


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 Heteroaryldihydropyrimidine (HAP_R01) within 5.0Å range: probe atom residue distance (Å) B Occ D:F201 b:26.5 occ:1.00 F18 D:7TL201 0.0 26.5 1.0 C14 D:7TL201 1.3 29.5 1.0 C13 D:7TL201 2.3 28.4 1.0 C15 D:7TL201 2.4 28.4 1.0 OG1 D:THR33 3.0 27.2 0.8 CB E:ARG127 3.2 27.0 1.0 CG2 D:THR33 3.2 27.6 0.1 O D:ASP29 3.3 26.3 1.0 C12 D:7TL201 3.6 19.1 1.0 C16 D:7TL201 3.6 20.0 1.0 CD E:ARG127 3.7 22.9 1.0 C D:ASP29 3.7 25.5 1.0 CB D:PRO25 3.8 25.4 1.0 CB D:ASP29 3.8 27.5 1.0 CG D:PRO25 3.9 27.7 1.0 OG1 D:THR33 3.9 24.8 0.1 O E:ARG127 4.0 33.2 1.0 CG E:ARG127 4.0 24.0 1.0 CB D:THR33 4.1 27.5 0.8 CB D:THR33 4.1 26.7 0.1 N D:LEU30 4.2 27.2 1.0 C11 D:7TL201 4.2 22.3 1.0 C E:ARG127 4.3 32.5 1.0 CA E:ARG127 4.3 26.1 1.0 CA D:ASP29 4.3 25.3 1.0 CA D:LEU30 4.4 28.5 1.0 CD2 D:LEU30 4.6 28.7 1.0 CG2 D:THR33 4.6 22.2 0.8 O E:VAL124 4.8 29.5 1.0 CG D:ASP29 4.9 35.5 1.0 NE E:ARG127 4.9 25.6 1.0 N E:THR128 4.9 30.4 1.0 CG D:LEU30 4.9 31.8 1.0

Z.Zhou, T.Hu, X.Zhou, S.Wildum, F.Garcia-Alcalde, Z.H.Xu, D.Wu, Y.Mao, X.Tian, Y.Zhou, F.Shen, Z.Zhang, G.Tang, I.Najera, G.Yang, H.C.Shen, J.A.T.Young, N.Qin. Heteroaryldihydropyrimidine (Hap) and Sulfamoylbenzamide (Sba) Inhibit Hepatitis B Virus Replication By Different Molecular Mechanisms Sci Rep V. 7 42374 2017.
ISSN: ESSN 2045-2322
DOI: 10.1038/SREP42374