Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T51191 | Target Info | |||
| Target Name | Histone deacetylase 2 (HDAC2) | ||||
| Synonyms | HD2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | HDAC2 | ||||
| Biochemical Class | Carbon-nitrogen hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide | Ligand Info | |||
| Canonical SMILES | CCC(CCCCCC(C1=C(N=C(N1)C2=CC=CC=C2)C(=O)N)NC(=O)C3CN(C3)C)(O)O | ||||
| InChI | 1S/C24H35N5O4/c1-3-24(32,33)13-9-5-8-12-18(26-23(31)17-14-29(2)15-17)19-20(21(25)30)28-22(27-19)16-10-6-4-7-11-16/h4,6-7,10-11,17-18,32-33H,3,5,8-9,12-15H2,1-2H3,(H2,25,30)(H,26,31)(H,27,28)/t18-/m0/s1 | ||||
| InChIKey | MYVMGGDKZVVQFO-SFHVURJKSA-N | ||||
| PubChem Compound ID | 153835402 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6XEB STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH KETONE INHIBITOR (COMPOUND E) | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
GKKKVCYYYD
17 GDIGNYYYGQ27 GHPMKPHRIR37 MTHNLLLNYG47 LYRKMEIYRP57 HKATAEEMTK 67 YHSDEYIKFL77 RSIRPDNMSE87 YSKQMQRFNV97 GEDCPVFDGL107 FEFCQLSTGG 117 SVAGAVKLNR127 QQTDMAVNWA137 GGLHHAKKSE147 ASGFCYVNDI157 VLAILELLKY 167 HQRVLYIDID177 IHHGDGVEEA187 FYTTDRVMTV197 SFHKYGEYFP207 GTGDLRDIGA 217 GKGKYYAVNF227 PMRDGIDDES237 YGQIFKPIIS247 KVMEMYQPSA257 VVLQCGADSL 267 SGDRLGCFNL277 TVKGHAKCVE287 VVKTFNLPLL297 MLGGGGYTIR307 NVARCWTYET 317 AVALDCEIPN327 ELPYNDYFEY337 FGPDFKLHIS347 PSNMTNQNTP357 EYMEKIKQRL 367 FENLRMLP
|
|||||
|
|
GLY28
3.580
HIS29
3.849
PRO30
3.677
MET31
3.576
GLU99
3.765
ASP100
2.772
GLY139
4.993
LEU140
4.331
HIS141
2.788
HIS142
2.579
GLY150
3.104
|
|||||
| PDB ID: 7MOT Structure of HDAC2 in complex with an inhibitor (compound 9) | ||||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [2] |
| PDB Sequence |
GKKKVCYYYD
17 GDIGNYYYGQ27 GHPMKPHRIR37 MTHNLLLNYG47 LYRKMEIYRP57 HKATAEEMTK 67 YHSDEYIKFL77 RSIRPDNMSE87 YSKQMQRFNV97 GEDCPVFDGL107 FEFCQLSTGG 117 SVAGAVKLNR127 QQTDMAVNWA137 GGLHHAKKSE147 ASGFCYVNDI157 VLAILELLKY 167 HQRVLYIDID177 IHHGDGVEEA187 FYTTDRVMTV197 SFHKYGEYFP207 GTGDLRDIGA 217 GKGKYYAVNF227 PMRDGIDDES237 YGQIFKPIIS247 KVMEMYQPSA257 VVLQCGADSL 267 SGDRLGCFNL277 TVKGHAKCVE287 VVKTFNLPLL297 MLGGGGYTIR307 NVARCWTYET 317 AVALDCEIPN327 ELPYNDYFEY337 FGPDFKLHIS347 PSNMTNQNTP357 EYMEKIKQRL 367 FENLRMLP
|
|||||
|
|
GLY28
3.581
HIS29
3.853
PRO30
3.662
MET31
3.565
GLU99
3.782
ASP100
2.741
GLY139
4.987
LEU140
4.330
HIS141
2.774
HIS142
2.599
GLY150
3.129
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Development of a selective HDAC inhibitor aimed at reactivating the HIV latent reservoir. Bioorg Med Chem Lett. 2020 Sep 1;30(17):127367. | ||||
| REF 2 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg Med Chem Lett. 2021 Sep 1;47:128168. | ||||
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