Bromine 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:

Fluorine	(F)	12 atoms
Chlorine	(Cl)	12 atoms

The binding sites of Bromine 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 Bromine atom.
In total 6 binding sites of Bromine where determined in the Structure of Hepatitis B Virus Capsid Y132A Mutant in Complex with Compound 24, PDB code: 8gih:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 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 Bromine with other atoms in the Br 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:Br303 b:82.3 occ:1.00 BR15 A:ZMH303 0.0 82.3 1.0 C14 A:ZMH303 1.9 69.0 1.0 C16 A:ZMH303 2.9 57.9 1.0 C12 A:ZMH303 2.9 58.4 1.0 F13 A:ZMH303 3.1 54.6 1.0 OG1 A:THR33 3.3 39.8 1.0 O A:ASP29 3.9 43.6 1.0 CG A:PRO25 3.9 44.4 1.0 CD2 A:LEU30 3.9 40.4 1.0 CB A:THR33 4.0 39.6 1.0 CB A:PRO25 4.1 43.2 1.0 C11 A:ZMH303 4.2 51.2 1.0 C09 A:ZMH303 4.2 45.1 1.0 CG2 A:THR33 4.2 40.7 1.0 C A:ASP29 4.3 53.0 1.0 CA A:LEU30 4.3 49.9 1.0 CG A:LEU30 4.4 45.5 1.0 N A:LEU30 4.5 51.8 1.0 C10 A:ZMH303 4.7 46.6 1.0 CB A:ASP29 4.9 64.8 1.0 CB A:LEU30 5.0 49.8 1.0

Bromine binding site 2 out of 6 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 Bromine with other atoms in the Br 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 B:Br302 b:77.1 occ:1.00 BR15 B:ZMH302 0.0 77.1 1.0 C14 B:ZMH302 1.9 65.3 1.0 C16 B:ZMH302 2.9 57.9 1.0 C12 B:ZMH302 2.9 48.5 1.0 F13 B:ZMH302 3.1 40.1 1.0 OG1 B:THR33 3.3 45.7 1.0 CD2 B:LEU30 3.8 37.9 1.0 O B:ASP29 3.8 44.4 1.0 CG B:PRO25 3.9 40.0 1.0 CB B:THR33 4.0 45.5 1.0 CB C:ARG127 4.1 48.4 1.0 CB B:PRO25 4.2 43.4 1.0 C11 B:ZMH302 4.2 35.1 1.0 C09 B:ZMH302 4.2 44.8 1.0 CG2 B:THR33 4.2 46.5 1.0 C B:ASP29 4.3 51.0 1.0 CA B:LEU30 4.3 47.9 1.0 CG B:LEU30 4.4 43.1 1.0 CD C:ARG127 4.5 41.5 1.0 N B:LEU30 4.5 48.6 1.0 C10 B:ZMH302 4.7 37.8 1.0 O C:VAL124 4.8 45.8 1.0 CB B:ASP29 4.9 53.5 1.0 CG C:ARG127 4.9 43.4 1.0 CB B:LEU30 4.9 46.8 1.0 CA C:VAL124 5.0 43.4 1.0

Bromine binding site 3 out of 6 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 Bromine with other atoms in the Br 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 C:Br204 b:74.8 occ:1.00 BR15 C:ZMH204 0.0 74.8 1.0 C14 C:ZMH204 1.9 60.0 1.0 C12 C:ZMH204 2.9 59.5 1.0 C16 C:ZMH204 2.9 52.0 1.0 F13 C:ZMH204 3.1 60.7 1.0 OG1 C:THR33 3.3 45.7 1.0 CG C:PRO25 3.7 41.4 1.0 CD2 C:LEU30 3.8 46.6 1.0 O C:ASP29 3.9 44.2 1.0 CB C:PRO25 4.0 45.6 1.0 CB C:THR33 4.1 45.4 1.0 C11 C:ZMH204 4.2 52.5 1.0 C09 C:ZMH204 4.2 46.9 1.0 CA C:LEU30 4.3 47.1 1.0 C C:ASP29 4.3 47.6 1.0 CG2 C:THR33 4.4 46.5 1.0 CG C:LEU30 4.4 46.2 1.0 N C:LEU30 4.5 41.9 1.0 C10 C:ZMH204 4.7 39.9 1.0 CB C:ASP29 4.8 52.6 1.0 CB C:LEU30 4.9 45.2 1.0

Bromine binding site 4 out of 6 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 Bromine with other atoms in the Br 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 D:Br303 b:76.0 occ:1.00 BR15 D:ZMH303 0.0 76.0 1.0 C14 D:ZMH303 1.9 52.7 1.0 C16 D:ZMH303 2.9 36.4 1.0 C12 D:ZMH303 2.9 41.2 1.0 F13 D:ZMH303 3.2 35.8 1.0 OG1 D:THR33 3.4 53.3 1.0 CD2 D:LEU30 3.8 47.3 1.0 CG D:PRO25 3.9 39.3 1.0 O D:ASP29 3.9 51.3 1.0 CB D:THR33 4.0 53.0 1.0 CB E:ARG127 4.1 48.4 1.0 CB D:PRO25 4.1 41.0 1.0 C09 D:ZMH303 4.2 40.8 1.0 C11 D:ZMH303 4.2 43.0 1.0 CG2 D:THR33 4.2 54.5 1.0 CA D:LEU30 4.3 48.0 1.0 C D:ASP29 4.3 57.2 1.0 CG D:LEU30 4.4 46.7 1.0 CD E:ARG127 4.5 45.9 1.0 N D:LEU30 4.5 50.3 1.0 C10 D:ZMH303 4.7 42.5 1.0 O E:VAL124 4.9 49.4 1.0 CG E:ARG127 4.9 56.6 1.0 CB D:LEU30 4.9 46.6 1.0 CB D:ASP29 4.9 63.2 1.0 O E:ARG127 5.0 60.4 1.0 CG1 E:VAL124 5.0 51.9 1.0

Bromine binding site 5 out of 6 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 Bromine with other atoms in the Br 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 E:Br303 b:73.7 occ:1.00 BR15 E:ZMH303 0.0 73.7 1.0 C14 E:ZMH303 1.9 68.8 1.0 C12 E:ZMH303 2.9 62.4 1.0 C16 E:ZMH303 2.9 58.9 1.0 F13 E:ZMH303 3.1 61.4 1.0 OG1 E:THR33 3.2 37.8 1.0 CD2 E:LEU30 3.8 38.8 1.0 O E:ASP29 3.8 41.8 1.0 CG E:PRO25 3.9 37.9 1.0 CB E:THR33 3.9 37.4 1.0 CB E:PRO25 4.1 38.4 1.0 C11 E:ZMH303 4.2 49.5 1.0 C09 E:ZMH303 4.2 46.3 1.0 CG2 E:THR33 4.2 38.3 1.0 C E:ASP29 4.3 47.9 1.0 CA E:LEU30 4.3 46.8 1.0 CG E:LEU30 4.4 42.4 1.0 N E:LEU30 4.5 48.9 1.0 C10 E:ZMH303 4.7 40.1 1.0 CB E:ASP29 4.8 50.5 1.0 CB E:LEU30 4.9 47.4 1.0

Bromine binding site 6 out of 6 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 Bromine with other atoms in the Br 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 F:Br303 b:53.2 occ:1.00 BR15 F:ZMH303 0.0 53.2 1.0 C14 F:ZMH303 1.9 64.1 1.0 C16 F:ZMH303 2.9 55.8 1.0 C12 F:ZMH303 2.9 49.1 1.0 F13 F:ZMH303 3.1 51.2 1.0 OG1 F:THR33 3.3 39.5 1.0 CD2 F:LEU30 3.6 42.9 1.0 O F:ASP29 3.9 38.1 1.0 CG F:PRO25 3.9 35.4 1.0 CB F:THR33 4.0 39.4 1.0 CB A:ARG127 4.0 41.9 1.0 CB F:PRO25 4.1 35.8 1.0 C11 F:ZMH303 4.2 40.8 1.0 C09 F:ZMH303 4.2 46.3 1.0 CG2 F:THR33 4.2 40.5 1.0 CG F:LEU30 4.3 49.6 1.0 CA F:LEU30 4.3 39.8 1.0 C F:ASP29 4.3 44.4 1.0 CD A:ARG127 4.4 38.6 1.0 N F:LEU30 4.5 43.6 1.0 C10 F:ZMH303 4.7 36.0 1.0 O A:VAL124 4.8 41.4 1.0 CG A:ARG127 4.8 38.9 1.0 CB F:ASP29 4.9 46.3 1.0 CB F:LEU30 4.9 37.6 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