Fluorine in PDB 8gih: Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24

The structure of Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24, PDB code: 8gih was solved by P.L.Shaffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.90 / 2.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	151.78, 87.57, 103.26, 90, 103.48, 90
R / Rfree (%)	20.5 / 25.3

The structure of Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24 also contains other interesting chemical elements:

Chlorine	(Cl)	12 atoms
Bromine	(Br)	6 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24 (pdb code 8gih). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24, PDB code: 8gih:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:54.6 occ:1.00 F13 A:ZMH303 0.0 54.6 1.0 C12 A:ZMH303 1.3 58.4 1.0 C11 A:ZMH303 2.3 51.2 1.0 C14 A:ZMH303 2.4 69.0 1.0 BR15 A:ZMH303 3.1 82.3 1.0 CG2 A:ILE105 3.2 49.0 1.0 CD2 A:LEU30 3.3 40.4 1.0 C10 A:ZMH303 3.6 46.6 1.0 C16 A:ZMH303 3.6 57.9 1.0 CB A:ILE105 3.8 56.9 1.0 CD1 A:ILE105 4.1 48.8 1.0 C09 A:ZMH303 4.1 45.1 1.0 CG2 A:THR33 4.3 40.7 1.0 CB A:THR33 4.5 39.6 1.0 CD1 A:TRP102 4.5 40.7 1.0 CG1 A:ILE105 4.5 48.6 1.0 CG A:LEU30 4.6 45.5 1.0 OG A:SER106 4.7 64.7 1.0 CA A:TRP102 4.7 41.0 1.0 OG1 A:THR33 4.8 39.8 1.0 CA A:LEU30 5.0 49.9 1.0

Fluorine binding site 2 out of 12 in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:70.5 occ:1.00 F25 A:ZMH303 0.0 70.5 1.0 C24 A:ZMH303 1.4 57.2 1.0 C26 A:ZMH303 2.4 38.7 1.0 C23 A:ZMH303 2.4 54.0 1.0 O A:LEU140 3.0 75.7 1.0 N22 A:ZMH303 3.6 50.4 1.0 N27 A:ZMH303 3.7 35.1 1.0 CB A:SER141 4.1 97.1 1.0 C A:LEU140 4.2 71.9 1.0 OG A:SER141 4.3 105.5 1.0 CA A:SER141 4.3 87.2 1.0 C03 A:ZMH303 4.4 50.8 1.0 CE1 A:PHE110 4.4 63.5 1.0 N21 A:ZMH303 4.5 41.8 1.0 C02 A:ZMH303 4.5 45.4 1.0 CZ A:PHE110 4.8 60.7 1.0 N A:SER141 4.8 73.3 1.0 C28 A:ZMH303 4.8 35.0 1.0 CD1 A:ILE139 5.0 68.1 1.0

Fluorine binding site 3 out of 12 in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:40.1 occ:1.00 F13 B:ZMH302 0.0 40.1 1.0 C12 B:ZMH302 1.3 48.5 1.0 C11 B:ZMH302 2.3 35.1 1.0 C14 B:ZMH302 2.4 65.3 1.0 CD2 B:LEU30 3.1 37.9 1.0 BR15 B:ZMH302 3.1 77.1 1.0 CG2 B:ILE105 3.2 40.5 1.0 C10 B:ZMH302 3.6 37.8 1.0 C16 B:ZMH302 3.6 57.9 1.0 CB B:ILE105 3.7 47.6 1.0 CD1 B:ILE105 4.0 37.7 1.0 C09 B:ZMH302 4.1 44.8 1.0 CG2 B:THR33 4.2 46.5 1.0 CG1 B:ILE105 4.4 46.0 1.0 CB B:THR33 4.5 45.5 1.0 CG B:LEU30 4.5 43.1 1.0 CD1 B:TRP102 4.6 42.9 1.0 CA B:TRP102 4.7 37.2 1.0 OG1 B:THR33 4.8 45.7 1.0 OG B:SER106 4.9 50.4 1.0 CA B:LEU30 4.9 47.9 1.0 O B:LEU101 4.9 42.5 1.0 CB B:LEU30 5.0 46.8 1.0

Fluorine binding site 4 out of 12 in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:59.4 occ:1.00 F25 B:ZMH302 0.0 59.4 1.0 C24 B:ZMH302 1.4 48.0 1.0 C26 B:ZMH302 2.3 40.6 1.0 C23 B:ZMH302 2.4 42.1 1.0 O B:LEU140 3.0 75.6 1.0 N22 B:ZMH302 3.5 39.5 1.0 N27 B:ZMH302 3.7 38.0 1.0 CE1 B:PHE110 4.0 67.3 1.0 C B:LEU140 4.0 73.7 1.0 CZ B:PHE110 4.2 63.9 1.0 C03 B:ZMH302 4.3 40.0 1.0 C02 B:ZMH302 4.4 42.3 1.0 N21 B:ZMH302 4.4 35.2 1.0 CB B:LEU140 4.6 55.1 1.0 C28 B:ZMH302 4.8 42.5 1.0 CA B:LEU140 4.8 61.8 1.0 N B:SER141 4.9 78.0 1.0 N B:LEU140 4.9 63.2 1.0 CA B:SER141 4.9 85.1 1.0

Fluorine binding site 5 out of 12 in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ C:F204 b:60.7 occ:1.00 F13 C:ZMH204 0.0 60.7 1.0 C12 C:ZMH204 1.3 59.5 1.0 C11 C:ZMH204 2.3 52.5 1.0 C14 C:ZMH204 2.4 60.0 1.0 BR15 C:ZMH204 3.1 74.8 1.0 CD2 C:LEU30 3.1 46.6 1.0 CG2 C:ILE105 3.5 44.7 1.0 C10 C:ZMH204 3.6 39.9 1.0 C16 C:ZMH204 3.6 52.0 1.0 CB C:ILE105 3.9 44.4 1.0 CD1 C:ILE105 4.0 42.4 1.0 C09 C:ZMH204 4.1 46.9 1.0 CG2 C:THR33 4.3 46.5 1.0 CB C:THR33 4.3 45.4 1.0 CG C:LEU30 4.5 46.2 1.0 CG1 C:ILE105 4.6 42.2 1.0 OG1 C:THR33 4.6 45.7 1.0 CD1 C:TRP102 4.7 42.4 1.0 CA C:LEU30 4.7 47.1 1.0 CB C:LEU30 4.8 45.2 1.0 CA C:TRP102 4.9 36.2 1.0 OG C:SER106 5.0 51.9 1.0

Fluorine binding site 6 out of 12 in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ C:F204 b:84.4 occ:1.00 F25 C:ZMH204 0.0 84.4 1.0 C24 C:ZMH204 1.4 71.9 1.0 C26 C:ZMH204 2.3 63.4 1.0 C23 C:ZMH204 2.4 61.0 1.0 O C:LEU140 2.8 64.3 1.0 N22 C:ZMH204 3.6 54.5 1.0 N27 C:ZMH204 3.6 52.9 1.0 C C:LEU140 4.0 63.8 1.0 C03 C:ZMH204 4.4 53.5 1.0 CE1 C:PHE110 4.4 59.5 1.0 C02 C:ZMH204 4.5 52.7 1.0 N21 C:ZMH204 4.5 44.7 1.0 CA C:SER141 4.6 90.1 1.0 C28 C:ZMH204 4.6 51.9 1.0 CD1 C:ILE139 4.7 59.9 1.0 CB C:SER141 4.7 97.6 1.0 CZ C:PHE110 4.7 60.6 1.0 N C:SER141 4.8 72.0 1.0

Fluorine binding site 7 out of 12 in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ D:F303 b:35.8 occ:1.00 F13 D:ZMH303 0.0 35.8 1.0 C12 D:ZMH303 1.3 41.2 1.0 C11 D:ZMH303 2.3 43.0 1.0 C14 D:ZMH303 2.4 52.7 1.0 BR15 D:ZMH303 3.2 76.0 1.0 CD2 D:LEU30 3.3 47.3 1.0 CG2 D:ILE105 3.5 46.2 1.0 C10 D:ZMH303 3.5 42.5 1.0 C16 D:ZMH303 3.6 36.4 1.0 CB D:ILE105 3.9 43.8 1.0 CD1 D:ILE105 4.1 44.0 1.0 C09 D:ZMH303 4.1 40.8 1.0 CG2 D:THR33 4.3 54.5 1.0 CD1 D:TRP102 4.4 39.0 1.0 CG1 D:ILE105 4.6 44.1 1.0 CB D:THR33 4.6 53.0 1.0 CG D:LEU30 4.7 46.7 1.0 CA D:TRP102 4.7 37.8 1.0 OG D:SER106 4.8 43.9 1.0 O D:TRP102 5.0 38.6 1.0 OG1 D:THR33 5.0 53.3 1.0

Fluorine binding site 8 out of 12 in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ D:F303 b:64.2 occ:1.00 F25 D:ZMH303 0.0 64.2 1.0 C24 D:ZMH303 1.4 60.3 1.0 C26 D:ZMH303 2.4 56.4 1.0 C23 D:ZMH303 2.5 55.4 1.0 O D:LEU140 3.0 81.7 1.0 N22 D:ZMH303 3.5 53.1 1.0 N27 D:ZMH303 3.6 54.0 1.0 C D:LEU140 4.0 76.8 1.0 CE1 D:PHE110 4.1 64.0 1.0 C03 D:ZMH303 4.2 54.5 1.0 CZ D:PHE110 4.3 62.3 1.0 C02 D:ZMH303 4.3 58.1 1.0 N21 D:ZMH303 4.4 51.3 1.0 CA D:SER141 4.5 91.5 1.0 N D:SER141 4.7 80.3 1.0 C28 D:ZMH303 4.7 56.3 1.0 CB D:LEU140 4.8 63.1 1.0 CA D:LEU140 4.9 68.5 1.0

Fluorine binding site 9 out of 12 in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ E:F303 b:61.4 occ:1.00 F13 E:ZMH303 0.0 61.4 1.0 C12 E:ZMH303 1.4 62.4 1.0 C11 E:ZMH303 2.3 49.5 1.0 C14 E:ZMH303 2.4 68.8 1.0 BR15 E:ZMH303 3.1 73.7 1.0 CD2 E:LEU30 3.2 38.8 1.0 CG2 E:ILE105 3.5 48.7 1.0 C10 E:ZMH303 3.6 40.1 1.0 C16 E:ZMH303 3.6 58.9 1.0 CB E:ILE105 3.9 54.8 1.0 CD1 E:ILE105 3.9 47.8 1.0 CG2 E:THR33 4.1 38.3 1.0 C09 E:ZMH303 4.1 46.3 1.0 CB E:THR33 4.3 37.4 1.0 CG1 E:ILE105 4.5 47.9 1.0 CG E:LEU30 4.5 42.4 1.0 OG1 E:THR33 4.6 37.8 1.0 CD1 E:TRP102 4.8 39.2 1.0 CA E:LEU30 4.9 46.8 1.0 CA E:TRP102 4.9 46.8 1.0 OG E:SER106 4.9 50.6 1.0 CB E:LEU30 5.0 47.4 1.0

Fluorine binding site 10 out of 12 in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ E:F303 b:50.3 occ:1.00 F25 E:ZMH303 0.0 50.3 1.0 C24 E:ZMH303 1.4 59.6 1.0 C26 E:ZMH303 2.4 55.8 1.0 C23 E:ZMH303 2.5 62.6 1.0 O E:LEU140 3.2 65.7 1.0 N22 E:ZMH303 3.5 61.7 1.0 N27 E:ZMH303 3.6 57.0 1.0 CE1 E:PHE110 3.7 56.2 1.0 CZ E:PHE110 3.8 56.6 1.0 C E:LEU140 4.1 64.2 1.0 C03 E:ZMH303 4.2 61.6 1.0 C02 E:ZMH303 4.3 60.7 1.0 N21 E:ZMH303 4.5 59.5 1.0 C28 E:ZMH303 4.6 62.1 1.0 CB E:LEU140 4.8 59.7 1.0 CD1 E:PHE110 4.9 53.2 1.0 CA E:SER141 4.9 74.4 1.0 CA E:LEU140 4.9 61.9 1.0 N E:SER141 5.0 64.6 1.0 CE2 E:PHE110 5.0 60.4 1.0

S.D.Kuduk, L.G.Deratt, B.Stoops, P.Shaffer, A.M.Lam, C.Espiritu, R.Vogel, V.Lau, O.A.Flores, G.D.Hartman. Diazepinone Hbv Capsid Assembly Modulators. Bioorg Med Chem Lett V. 72 28823 2022.
ISSN: ESSN 1464-3405
PubMed: 35644301
DOI: 10.1016/J.BMCL.2022.128823