Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T39087 | Target Info | |||
| Target Name | Human immunodeficiency virus Integrase (HIV IN) | ||||
| Synonyms | HIV IN | ||||
| Target Type | Successful Target | ||||
| Gene Name | HIV IN | ||||
| Biochemical Class | Integrase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (2S)-2-tert-butoxy-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(4-pyridyl)-3-thienyl]acetic acid | Ligand Info | |||
| Canonical SMILES | CC1=C(C(=C(S1)C2=CC=NC=C2)C3=CCC(CC3)(C)C)C(C(=O)O)OC(C)(C)C | ||||
| InChI | 1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-7-11-24(5,6)12-8-16)21(29-15)17-9-13-25-14-10-17/h7,9-10,13-14,20H,8,11-12H2,1-6H3,(H,26,27)/t20-/m0/s1 | ||||
| InChIKey | AOGLTJVFULDNHV-FQEVSTJZSA-N | ||||
| PubChem Compound ID | 74221510 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5OI2 Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
SPGIWQLDTH
67 LEGKVILVAV77 HVASGYIEAE87 VIPAETGQET97 AYFLLKLAGR107 WPVKTVHTDN 117 GSNFTSTTVK127 AAWWAGIKQM154 NKELKKIIGQ164 VRDQAEHLKT174 AVQMAVFIHN 184 KKRKYSAGER199 IVDIIATDI
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| PDB ID: 5OI8 Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1 | ||||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [1] |
| PDB Sequence |
SPGIWQLDTH
67 LEGKVILVAV77 HVASGYIEAE87 VIPAETGQET97 AYFLLKLAGR107 WPVKTVHTDN 117 GSNFTSAAVK127 AAWWAGIKQM154 NKELKKIIGQ164 VRDQAEHLKT174 AVQMAVFIHN 184 KKRKYSAGER199 IVDIIATDI
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration. J Biol Chem. 2018 Apr 20;293(16):6172-6186. | ||||
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