Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T85426 | Target Info | |||
| Target Name | Hepatitis B virus Capsid protein (HBV C) | ||||
| Synonyms | Core antigen; Core protein; HBcAg; p21.5 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | HBV C | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 1-{2-[2-(2-Methoxyethoxy)ethoxy]ethoxy}-4-(1,1,3,3-tetramethylbutyl)benzene | Ligand Info | |||
| Canonical SMILES | CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCOCCOC | ||||
| InChI | 1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3 | ||||
| InChIKey | HEUDUECKTWTQQR-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 446308 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7PZL HBc-F97L premature secretion phenotype | ||||||
| Method | Electron microscopy | Resolution | 2.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
MDIDPYKEFG
10 ATVELLSFLP20 SDFFPSVRDL30 LDTASALYRE40 ALESPEHCSP50 HHTALRQAIV 60 CWGELMTLAT70 WVGVNLEDPA80 SRDLVVSYVN90 TNMGLKFRQL100 LWFHISCLTF 110 GRETVIEYLV120 SFGVWIRTPP130 AYRPPNAPIL140 STL
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| PDB ID: 7PZI HBc-F97L (premature secretion phenotype) in complex with Triton X-100 | ||||||
| Method | Electron microscopy | Resolution | 2.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
MDIDPYKEFG
10 ATVELLSFLP20 SDFFPSVRDL30 LDTASALYRE40 ALESPEHCSP50 HHTALRQAIL 60 CWGELMTLAT70 WVGVNLEDPA80 SRDLVVSYVN90 TNMGLKLRQL100 LWFHISCLTF 110 GRETVIEYLV120 SFGVWIRTPP130 AYRPPNAPIL140 STL
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| PDB ID: 7PZM HBc-P5T in complex with X-100 | ||||||
| Method | Electron microscopy | Resolution | 2.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
MDIDTYKEFG
10 ATVELLSFLP20 SDFFPSVRDL30 LDTASALYRE40 ALESPEHCSP50 HHTALRQAIL 60 CWGELMTLAT70 WVGVNLEDPA80 SRDLVVSYVN90 TNMGLKFRQL100 LWFHISCLTF 110 GRETVIEYLV120 SFGVWIRTPP130 AYRPPNAPIL140 STL
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| PDB ID: 7PZK HBc-WT in complex with Triton X-100 | ||||||
| Method | Electron microscopy | Resolution | 3.10 Å | Mutation | No | [1] |
| PDB Sequence |
MDIDPYKEFG
10 ATVELLSFLP20 SDFFPSVRDL30 LDTASALYRE40 ALESPEHCSP50 HHTALRQAIL 60 CWGELMTLAT70 WVGVNLEDPA80 SRDLVVSYVN90 TNMGLKFRQL100 LWFHISCLTF 110 GRETVIEYLV120 SFGVWIRTPP130 AYRPPNAPIL140 STL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TRT or .TRT2 or .TRT3 or :3TRT;style chemicals stick;color identity;select .B:5 or .B:6 or .B:13 or .B:58 or .B:61 or .B:62 or .B:65 or .B:92 or .B:93 or .B:95 or .B:96 or .B:97 or .B:99 or .B:100; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7PZN wt HBc capsid like particles in complex with inhibitory peptide SLLGRM and Triton X-100 | ||||||
| Method | Electron microscopy | Resolution | 3.20 Å | Mutation | No | [1] |
| PDB Sequence |
MDIDPYKEFG
10 ATVELLSFLP20 SDFFPSVRDL30 LDTASALYRE40 ALESPEHCSP50 HHTALRQAIL 60 CWGELMTLAT70 WVGVNLEDPA80 SRDLVVSYVN90 TNMGLKFRQL100 LWFHISCLTF 110 GRETVIEYLV120 SFGVWIRTPP130 AYRPPNAPIL140 STL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TRT or .TRT2 or .TRT3 or :3TRT;style chemicals stick;color identity;select .B:5 or .B:6 or .B:13 or .B:58 or .B:61 or .B:62 or .B:65 or .B:92 or .B:93 or .B:95 or .B:96 or .B:97 or .B:99 or .B:100; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Binding of a Pocket Factor to Hepatitis B Virus Capsids Changes the Rotamer Conformation of Phenylalanine 97. Viruses. 2021 Oct 20;13(11):2115. | ||||
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