Chlorine in PDB 7s76: Hbv Capsid Y132A with Compound 10B at 2.5A Resolution

The structure of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution, PDB code: 7s76 was solved by A.M.Olland, R.K.Suto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.26 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	152.239, 88.306, 103.712, 90, 103.89, 90
R / Rfree (%)	27 / 29.8

The structure of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution (pdb code 7s76). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution, PDB code: 7s76:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:68.8 occ:1.00 CL A:8EI201 0.0 68.8 1.0 C18 A:8EI201 1.8 67.0 1.0 C19 A:8EI201 2.8 68.2 1.0 C17 A:8EI201 2.8 72.0 1.0 F A:8EI201 3.0 80.5 1.0 OG1 A:THR33 3.2 42.0 1.0 CG A:PRO25 3.7 49.1 1.0 CD2 A:LEU30 3.8 55.0 1.0 CB A:PRO25 3.9 48.4 1.0 CB A:THR33 3.9 48.1 1.0 O A:ASP29 3.9 43.6 1.0 C14 A:8EI201 4.0 73.5 1.0 CG2 A:THR33 4.1 43.4 1.0 C16 A:8EI201 4.1 74.9 1.0 CA A:LEU30 4.3 68.8 1.0 C A:ASP29 4.4 61.5 1.0 CG A:LEU30 4.4 60.1 1.0 C15 A:8EI201 4.6 77.3 1.0 N A:LEU30 4.6 69.4 1.0 CB A:ASP29 4.9 72.5 1.0 CB A:LEU30 5.0 67.2 1.0

Chlorine binding site 2 out of 6 in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:80.6 occ:1.00 CL B:8EI201 0.0 80.6 1.0 C18 B:8EI201 1.8 67.9 1.0 C19 B:8EI201 2.8 63.2 1.0 C17 B:8EI201 2.8 67.5 1.0 F B:8EI201 3.1 77.5 1.0 OG1 B:THR33 3.2 36.6 1.0 CG B:PRO25 3.7 45.9 1.0 CB B:PRO25 3.8 44.3 1.0 CD2 B:LEU30 3.8 48.7 1.0 O B:ASP29 3.9 35.7 1.0 CB B:THR33 4.0 44.6 1.0 CB C:ARG127 4.0 57.1 1.0 C14 B:8EI201 4.1 66.6 1.0 C16 B:8EI201 4.1 66.9 1.0 CG2 B:THR33 4.1 41.0 1.0 CA B:LEU30 4.3 59.6 1.0 C B:ASP29 4.4 51.1 1.0 CG B:LEU30 4.4 52.1 1.0 C15 B:8EI201 4.6 68.3 1.0 CD C:ARG127 4.6 70.8 1.0 N B:LEU30 4.6 59.0 1.0 O C:VAL124 4.8 50.5 1.0 C C:ARG127 4.8 53.9 1.0 CB B:ASP29 4.8 63.5 1.0 CG C:ARG127 4.9 61.8 1.0 CB B:LEU30 5.0 58.6 1.0

Chlorine binding site 3 out of 6 in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:68.1 occ:1.00 CL C:8EI201 0.0 68.1 1.0 C18 C:8EI201 1.8 68.8 1.0 C19 C:8EI201 2.8 73.1 1.0 C17 C:8EI201 2.8 68.1 1.0 F C:8EI201 2.9 72.3 1.0 OG1 C:THR33 3.0 40.6 1.0 CB C:THR33 3.7 47.6 1.0 CG2 C:THR33 3.8 44.1 1.0 O C:ASP29 3.8 43.7 1.0 CD2 C:LEU30 3.9 57.8 1.0 CG C:PRO25 4.0 51.5 1.0 C14 C:8EI201 4.1 79.0 1.0 C16 C:8EI201 4.1 67.7 1.0 CB C:PRO25 4.1 52.3 1.0 CA C:LEU30 4.3 63.9 1.0 C C:ASP29 4.4 54.3 1.0 CG C:LEU30 4.6 60.0 1.0 C15 C:8EI201 4.6 71.6 1.0 N C:LEU30 4.6 62.5 1.0 CB C:ASP29 4.9 64.2 1.0

Chlorine binding site 4 out of 6 in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:83.3 occ:1.00 CL D:8EI201 0.0 83.3 1.0 C18 D:8EI201 1.8 74.5 1.0 C19 D:8EI201 2.7 75.0 1.0 C17 D:8EI201 2.8 71.5 1.0 F D:8EI201 3.1 74.8 1.0 OG1 D:THR33 3.2 39.8 1.0 CG D:PRO25 3.6 53.0 1.0 CD2 D:LEU30 3.7 53.4 1.0 CB D:PRO25 3.8 53.8 1.0 O D:ASP29 3.9 47.8 1.0 CB D:THR33 3.9 50.4 1.0 CB E:ARG127 4.0 66.7 1.0 C14 D:8EI201 4.0 75.8 1.0 C16 D:8EI201 4.1 75.1 1.0 CG2 D:THR33 4.1 44.9 1.0 CA D:LEU30 4.3 60.5 1.0 CG D:LEU30 4.3 53.4 1.0 C D:ASP29 4.4 58.9 1.0 CD E:ARG127 4.6 71.1 1.0 C15 D:8EI201 4.6 76.3 1.0 N D:LEU30 4.6 62.6 1.0 C E:ARG127 4.8 62.5 1.0 O E:VAL124 4.8 47.5 1.0 CG E:ARG127 4.9 67.7 1.0 CB D:ASP29 4.9 75.3 1.0 CB D:LEU30 4.9 58.3 1.0 O E:ARG127 5.0 61.9 1.0 N E:THR128 5.0 57.8 1.0

Chlorine binding site 5 out of 6 in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl201 b:76.8 occ:1.00 CL E:8EI201 0.0 76.8 1.0 C18 E:8EI201 1.8 68.9 1.0 C17 E:8EI201 2.8 70.6 1.0 C19 E:8EI201 2.8 72.6 1.0 F E:8EI201 2.9 89.6 1.0 OG1 E:THR33 3.2 30.4 1.0 CG E:PRO25 3.7 48.4 1.0 CD2 E:LEU30 3.7 48.6 1.0 CB E:PRO25 3.8 51.1 1.0 O E:ASP29 3.8 40.5 1.0 CB E:THR33 3.9 38.2 1.0 C16 E:8EI201 4.1 71.5 1.0 C14 E:8EI201 4.1 77.5 1.0 CG2 E:THR33 4.1 36.3 1.0 CA E:LEU30 4.2 63.8 1.0 C E:ASP29 4.2 53.6 1.0 CG E:LEU30 4.3 55.5 1.0 N E:LEU30 4.5 62.7 1.0 C15 E:8EI201 4.6 74.9 1.0 CB E:ASP29 4.7 63.8 1.0 CB E:LEU30 4.8 62.7 1.0

Chlorine binding site 6 out of 6 in the Hbv Capsid Y132A with Compound 10B at 2.5A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Hbv Capsid Y132A with Compound 10B at 2.5A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl201 b:76.4 occ:1.00 CL F:8EI201 0.0 76.4 1.0 C18 F:8EI201 1.8 69.9 1.0 C19 F:8EI201 2.8 72.5 1.0 C17 F:8EI201 2.8 66.9 1.0 F F:8EI201 3.0 74.4 1.0 OG1 F:THR33 3.2 34.9 1.0 CG F:PRO25 3.7 50.5 1.0 CB F:PRO25 3.8 54.5 1.0 CD2 F:LEU30 3.9 53.1 1.0 CB A:ARG127 3.9 62.0 1.0 O F:ASP29 3.9 36.9 1.0 CB F:THR33 4.0 43.4 1.0 C14 F:8EI201 4.0 73.5 1.0 C16 F:8EI201 4.1 67.4 1.0 CG2 F:THR33 4.2 39.6 1.0 CA F:LEU30 4.4 62.1 1.0 C F:ASP29 4.4 51.7 1.0 CD A:ARG127 4.4 69.3 1.0 CG F:LEU30 4.4 57.3 1.0 C15 F:8EI201 4.6 71.4 1.0 N F:LEU30 4.6 61.4 1.0 C A:ARG127 4.7 62.9 1.0 CG A:ARG127 4.7 62.4 1.0 CB F:ASP29 4.8 59.9 1.0 O A:VAL124 4.8 57.5 1.0 O A:ARG127 4.9 62.8 1.0 CA A:ARG127 4.9 61.5 1.0 N A:THR128 5.0 53.2 1.0

A.G.Cole, S.G.Kultgen, N.Mani, A.Ardzinski, K.Y.Fan, E.P.Thi, B.D.Dorsey, K.Stever, T.Chiu, S.Tang, O.Daly, J.R.Phelps, T.Harasym, A.Olland, R.K.Suto, M.J.Sofia. The Identification of Highly Efficacious Functionalised Tetrahydrocyclopenta[ C ]Pyrroles As Inhibitors of Hbv Viral Replication Through Modulation of Hbv Capsid Assembly. Rsc Med Chem V. 13 343 2022.
ISSN: ESSN 2632-8682
PubMed: 35434625
DOI: 10.1039/D1MD00318F