Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Vorinostat | Ligand Info | |||||
| Structure Description | Structure of Human HDAC2 in complex with SAHA (vorinostat) | PDB:4LXZ | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| PDB Sequence |
GKKKVCYYYD
21 GDIGNYYYGQ31 GHPMKPHRIR41 MTHNLLLNYG51 LYRKMEIYRP61 HKATAEEMTK 71 YHSDEYIKFL81 RSIRPDNMSE91 YSKQMQRFNV101 GEDCPVFDGL111 FEFCQLSTGG 121 SVAGAVKLNR131 QQTDMAVNWA141 GGLHHAKKSE151 ASGFCYVNDI161 VLAILELLKY 171 HQRVLYIDID181 IHHGDGVEEA191 FYTTDRVMTV201 SFHKYGEYFP211 GTGDLRDIGA 221 GKGKYYAVNF231 PMRDGIDDES241 YGQIFKPIIS251 KVMEMYQPSA261 VVLQCGADSL 271 SGDRLGCFNL281 TVKGHAKCVE291 VVKTFNLPLL301 MLGGGGYTIR311 NVARCWTYET 321 AVALDCEIPN331 ELPYNDYFEY341 FGPDFKLHIS351 PSNMTNQNTP361 EYMEKIKQRL 371 FENLRMLP
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| Ligand Name: 1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane | Ligand Info | |||||
| Structure Description | HDAC2 WITH LIGAND BRD4884 | PDB:5IWG | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [2] |
| PDB Sequence |
GKKKVCYYYD
21 GDIGNYYYGQ31 GHPMKPHRIR41 MTHNLLLNYG51 LYRKMEIYRP61 HKATAEEMTK 71 YHSDEYIKFL81 RSIRPDNMSE91 YSKQMQRFNV101 GEDCPVFDGL111 FEFCQLSTGG 121 SVAGAVKLNR131 QQTDMAVNWA141 GGLHHAKKSE151 ASGFCYVNDI161 VLAILELLKY 171 HQRVLYIDID181 IHHGDGVEEA191 FYTTDRVMTV201 SFHKYGEYFP211 GTGDLRDIGA 221 GKGKYYAVNF231 PMRDGIDDES241 YGQIFKPIIS251 KVMEMYQPSA261 VVLQCGADSL 271 SGDRLGCFNL281 TVKGHAKCVE291 VVKTFNLPLL301 MLGGGGYTIR311 NVARCWTYET 321 AVALDCEIPN331 ELPYNDYFEY341 FGPDFKLHIS351 PSNMTNQNTP361 EYMEKIKQRL 371 FENLRMLP
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(4-aminobiphenyl-3-yl)benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human HDAC2 complexed with an N-(2-aminophenyl)benzamide | PDB:3MAX | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [3] |
| PDB Sequence |
AKKKVCYYYD
21 GDIGNYYYGQ31 GHPMKPHRIR41 MTHNLLLNYG51 LYRKMEIYRP61 HKATAEEMTK 71 YHSDEYIKFL81 RSIRPDNMSE91 YSKQMQRFNV101 GEDCPVFDGL111 FEFCQLSTGG 121 SVAGAVKLNR131 QQTDMAVNWA141 GGLHHAKKSE151 ASGFCYVNDI161 VLAILELLKY 171 HQRVLYIDID181 IHHGDGVEEA191 FYTTDRVMTV201 SFHKYGEYFP211 GTGDLRDIGA 221 GKGKYYAVNF231 PMRDGIDDES241 YGQIFKPIIS251 KVMEMYQPSA261 VVLQCGADSL 271 SGDRLGCFNL281 TVKGHAKCVE291 VVKTFNLPLL301 MLGGGGYTIR311 NVARCWTYET 321 AVALDCEIPN331 ELPYNDYFEY341 FGPDFKLHIS351 PSNMTNQNTP361 EYMEKIKQRL 371 FENLRML
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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 .LLX or .LLX2 or .LLX3 or :3LLX;style chemicals stick;color identity;select .A:29 or .A:35 or .A:39 or .A:104 or .A:114 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:154 or .A:155 or .A:156 or .A:181 or .A:183 or .A:210 or .A:265 or .A:269 or .A:276 or .A:305 or .A:306 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR29
3.408
MET35
3.373
ARG39
3.564
ASP104
4.509
PHE114
3.921
ALA141
4.004
GLY142
4.459
GLY143
3.490
LEU144
3.451
HIS145
2.949
HIS146
2.894
GLY154
2.821
|
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| Ligand Name: N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Structure of Human HDAC2 in complex with a 2-substituted benzamide inhibitor (compound 16) | PDB:7KBH | ||||
| Method | X-ray diffraction | Resolution | 2.68 Å | Mutation | No | [4] |
| 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 SFHKYGEYYF207 PGTGDLRDIG 217 AGKGKYYAVN227 FPMRDGIDDE237 SYGQIFKPII247 SKVMEMYQPS257 AVVLQCGADS 267 LSGDRLGCFN277 LTVKGHAKCV287 EVVKTFNLPL297 LMLGGGGYTI307 RNVARCWTYE 317 TAVALDCEIP327 NELPYNDYFE337 YFGPDFKLHI347 SPSNMTNQNT357 PEYMEKIKQR 367 LFENLRMLP
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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 .WB4 or .WB42 or .WB43 or :3WB4;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:35 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:207 or .A:266 or .A:273 or .A:302 or .A:303 or .A:304 or .A:305; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN27
4.327
GLY28
3.398
HIS29
3.417
PRO30
3.699
MET31
3.605
ARG35
3.573
GLU99
3.430
ASP100
2.998
GLY139
4.331
LEU140
3.575
HIS141
4.112
HIS142
3.800
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| Ligand Name: N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Structure of Human HDAC2 in complex with a 2-substituted benzamide inhibitor (compound 20) | PDB:7KBG | ||||
| Method | X-ray diffraction | Resolution | 1.26 Å | Mutation | No | [4] |
| 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
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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 .WBA or .WBA2 or .WBA3 or :3WBA;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:206 or .A:261 or .A:265 or .A:272 or .A:301 or .A:302 or .A:304; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN27
4.122
GLY28
3.313
HIS29
3.562
PRO30
3.625
MET31
3.049
GLU99
3.469
ASP100
2.779
GLY139
3.419
LEU140
3.824
HIS141
2.608
HIS142
3.353
GLY150
2.932
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| Ligand Name: (1S)-N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-6-ethyl-6-azaspiro[2.5]octane-1-carboxamide | Ligand Info | |||||
| Structure Description | Structure of Human HDAC2 in complex with an ethyl ketone inhibitor containing a spiro-bicyclic group | PDB:6WBZ | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | No | [5] |
| 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
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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 .TV7 or .TV72 or .TV73 or :3TV7;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:206 or .A:261 or .A:265 or .A:271 or .A:272 or .A:301 or .A:302 or .A:303 or .A:304; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN27
4.805
GLY28
3.364
HIS29
3.632
PRO30
3.524
MET31
3.528
GLU99
3.424
ASP100
2.726
GLY139
4.835
LEU140
4.204
HIS141
2.717
HIS142
2.654
GLY150
3.188
PHE151
3.651
|
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| Ligand Name: N-{(1S)-7,7-dihydroxy-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]nonyl}-1-methylazetidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Structure of Human HDAC2 in complex with an ethyl ketone inhibitor | PDB:6WBW | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [5] |
| 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 FENLRML
|
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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 .TV1 or .TV12 or .TV13 or :3TV1;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:206 or .A:261 or .A:265 or .A:271 or .A:272 or .A:301 or .A:302 or .A:303 or .A:304; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN27
4.570
GLY28
3.466
HIS29
3.589
PRO30
3.511
MET31
3.552
GLU99
3.531
ASP100
2.669
GLY139
4.851
LEU140
4.245
HIS141
2.748
HIS142
2.608
GLY150
3.058
PHE151
3.688
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| Ligand Name: (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN INHIBITOR LACKING A ZINC BINDING GROUP (COMPOUND 19) | PDB:7LTL | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [6] |
| 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 FENLRML
|
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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 .YEV or .YEV2 or .YEV3 or :3YEV;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:30 or .A:99 or .A:100 or .A:142 or .A:150 or .A:151 or .A:179 or .A:204 or .A:205 or .A:206 or .A:207 or .A:208 or .A:265 or .A:271 or .A:272 or .A:304; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH KETONE INHIBITOR (COMPOUND E) | PDB:6XEB | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [7] |
| 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
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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 .V1P or .V1P2 or .V1P3 or :3V1P;style chemicals stick;color identity;select .A:28 or .A:29 or .A:30 or .A:31 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:206 or .A:265 or .A:272 or .A:301 or .A:302 or .A:303 or .A:304; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (non-preferred name) | Ligand Info | |||||
| Structure Description | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 25) | PDB:7MOZ | ||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | No | [8] |
| 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
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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 .ZL4 or .ZL42 or .ZL43 or :3ZL4;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:206 or .A:261 or .A:265 or .A:271 or .A:272 or .A:301 or .A:302 or .A:303 or .A:304; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN27
3.677
GLY28
3.186
HIS29
3.637
PRO30
3.582
MET31
3.542
GLU99
3.529
ASP100
2.733
GLY139
4.784
LEU140
4.179
HIS141
2.685
HIS142
2.606
GLY150
3.130
PHE151
3.704
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| Ligand Name: N-[(1S)-1-[4-(2-fluorophenyl)-1H-imidazol-2-yl]-7,7-dihydroxy-7-(1,2-oxazol-3-yl)heptyl]-1-methylazetidine-3-carboxamide | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ARYL KETONE INHIBITOR | PDB:6XDM | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [9] |
| 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
|
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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 .V1D or .V1D2 or .V1D3 or :3V1D;style chemicals stick;color identity;select .A:28 or .A:29 or .A:30 or .A:31 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:206 or .A:261 or .A:265 or .A:272 or .A:301 or .A:302 or .A:303 or .A:304; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY28
3.549
HIS29
3.880
PRO30
3.584
MET31
3.394
GLU99
3.838
ASP100
2.742
GLY139
3.469
LEU140
3.607
HIS141
2.793
HIS142
2.573
GLY150
3.149
PHE151
3.641
|
|||||
| Ligand Name: N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN INHIBITOR THAT LACKS A ZINC BINDING GROUP (COMPOUND 12) | PDB:7LTK | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [6] |
| 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 FENLRML
|
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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 .YEM or .YEM2 or .YEM3 or :3YEM;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:30 or .A:99 or .A:100 or .A:142 or .A:150 or .A:151 or .A:179 or .A:206 or .A:271 or .A:272 or .A:304; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S)-N-{(1S)-7,7-dihydroxy-1-[4-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]nonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH AN ETHYL KETONE INHIBITOR CONTAINING A SPIRO-BICYCLIC GROUP (COMPOUND 22) | PDB:7JS8 | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [10] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VJV or .VJV2 or .VJV3 or :3VJV;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:206 or .A:261 or .A:265 or .A:271 or .A:272 or .A:301 or .A:302 or .A:303 or .A:304; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN27
3.619
GLY28
3.392
HIS29
3.635
PRO30
3.575
MET31
3.539
GLU99
3.465
ASP100
2.776
GLY139
4.781
LEU140
4.198
HIS141
2.707
HIS142
2.611
GLY150
3.084
PHE151
3.704
|
|||||
| Ligand Name: (1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide | Ligand Info | |||||
| Structure Description | Structure of HDAC2 in complex with an inhibitor (compound 14) | PDB:7MOX | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [8] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZLS or .ZLS2 or .ZLS3 or :3ZLS;style chemicals stick;color identity;select .A:28 or .A:29 or .A:30 or .A:31 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:206 or .A:261 or .A:265 or .A:272 or .A:301 or .A:302 or .A:303 or .A:304; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY28
3.770
HIS29
3.768
PRO30
3.652
MET31
3.561
GLU99
3.568
ASP100
2.770
GLY139
4.823
LEU140
4.371
HIS141
2.763
HIS142
2.571
GLY150
3.128
PHE151
3.677
|
|||||
| Ligand Name: (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH KETONE INHIBITOR (COMPOUND O) | PDB:6XEC | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [7] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V1S or .V1S2 or .V1S3 or :3V1S;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:206 or .A:265 or .A:272 or .A:301 or .A:302 or .A:303 or .A:304; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN27
4.705
GLY28
3.470
HIS29
3.746
PRO30
3.620
MET31
3.614
GLU99
3.660
ASP100
2.678
GLY139
4.921
LEU140
4.333
HIS141
2.807
HIS142
2.603
GLY150
3.124
|
|||||
| Ligand Name: (3S,18S,20aR)-18-(6,6-dihydroxyoctyl)-1,5,6,7,8,18,19,20a-octahydro-4H-14,17-epiminoazeto[1,2-g][1,7,10,13]benzoxatriazacycloheptadecin-20(2H)-one | Ligand Info | |||||
| Structure Description | Structure of HDAC2 in complex with a macrocyclic inhibitor (compound 4) | PDB:7MOS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [8] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZLV or .ZLV2 or .ZLV3 or :3ZLV;style chemicals stick;color identity;select .A:28 or .A:30 or .A:31 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:206 or .A:261 or .A:265 or .A:271 or .A:272 or .A:301 or .A:302 or .A:303 or .A:304; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY28
3.840
PRO30
3.609
MET31
3.530
GLU99
3.963
ASP100
2.844
GLY139
4.765
LEU140
4.336
HIS141
2.682
HIS142
2.656
GLY150
3.135
PHE151
3.699
CYS152
3.975
|
|||||
| Ligand Name: (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide | Ligand Info | |||||
| Structure Description | Structure of HDAC2 in complex with an inhibitor (compound 19) | PDB:7MOY | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [8] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZLM or .ZLM2 or .ZLM3 or :3ZLM;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:206 or .A:261 or .A:265 or .A:271 or .A:272 or .A:301 or .A:302 or .A:303 or .A:304; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN27
3.673
GLY28
3.211
HIS29
3.662
PRO30
3.619
MET31
3.586
GLU99
3.521
ASP100
2.779
GLY139
4.757
LEU140
4.236
HIS141
2.783
HIS142
2.653
GLY150
3.116
PHE151
3.717
|
|||||
| Ligand Name: (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN HDAC2 IN COMPLEX WITH APICIDIN | PDB:7LTG | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [6] |
| 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 FENLRML
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YED or .YED2 or .YED3 or :3YED;style chemicals stick;color identity;select .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:99 or .A:100 or .A:139 or .A:140 or .A:141 or .A:142 or .A:150 or .A:151 or .A:152 or .A:177 or .A:179 or .A:206 or .A:261 or .A:265 or .A:271 or .A:272 or .A:301 or .A:302 or .A:303 or .A:304; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN27
4.036
GLY28
3.402
HIS29
3.451
PRO30
3.373
MET31
3.665
GLU99
3.785
ASP100
2.753
GLY139
4.673
LEU140
3.953
HIS141
2.762
HIS142
2.686
GLY150
3.054
PHE151
3.610
|
|||||
| Ligand Name: (6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide | Ligand Info | |||||
| Structure Description | Crystal structure of human HDAC2 in complex with (R)-6-[3,4-Dioxo-2-(4-trifluoromethoxy-phenylamino)-cyclobut-1-enylamino]-heptanoic acid hydroxyamide | PDB:6G3O | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [11] |
| PDB Sequence |
GGKKKVCYYY
20 DGDIGNYYYG30 QGHPMKPHRI40 RMTHNLLLNY50 GLYRKMEIYR60 PHKATAEEMT 70 KYHSDEYIKF80 LRSIRPDNMS90 EYSKQMQRFN100 VGEDCPVFDG110 LFEFCQLSTG 120 GSVAGAVKLN130 RQQTDMAVNW140 AGGLHHAKKS150 EASGFCYVND160 IVLAILELLK 170 YHQRVLYIDI180 DIHHGDGVEE190 AFYTTDRVMT200 VSFHKYGEYF210 PGTGDLRDIG 220 AGKGKYYAVN230 FPMRDGIDDE240 SYGQIFKPII250 SKVMEMYQPS260 AVVLQCGADS 270 LSGDRLGCFN280 LTVKGHAKCV290 EVVKTFNLPL300 LMLGGGGYTI310 RNVARCWTYE 320 TAVALDCEIP330 NELPYNDYFE340 YFGPDFKLHI350 SPSNMTNQNT360 PEYMEKIKQR 370 LFENLRMLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EL8 or .EL82 or .EL83 or :3EL8;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:103 or .A:104 or .A:145 or .A:146 or .A:154 or .A:155 or .A:181 or .A:183 or .A:210 or .A:269 or .A:276 or .A:306 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-acetamido-N-(2-amino-5-thiophen-2-ylphenyl)benzamide | Ligand Info | |||||
| Structure Description | Structure of Human HDAC2 in complex with inhibitor 4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide | PDB:4LY1 | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | No | [1] |
| PDB Sequence |
GKKKVCYYYD
21 GDIGNYYYGQ31 GHPMKPHRIR41 MTHNLLLNYG51 LYRKMEIYRP61 HKATAEEMTK 71 YHSDEYIKFL81 RSIRPDNMSE91 YSKQMQRFNV101 GEDCPVFDGL111 FEFCQLSTGG 121 SVAGAVKLNR131 QQTDMAVNWA141 GGLHHAKKSE151 ASGFCYVNDI161 VLAILELLKY 171 HQRVLYIDID181 IHHGDGVEEA191 FYTTDRVMTV201 SFHKYGEYFP211 GTGDLRDIGA 221 GKGKYYAVNF231 PMRDGIDDES241 YGQIFKPIIS251 KVMEMYQPSA261 VVLQCGADSL 271 SGDRLGCFNL281 TVKGHAKCVE291 VVKTFNLPLL301 MLGGGGYTIR311 NVARCWTYET 321 AVALDCEIPN331 ELPYNDYFEY341 FGPDFKLHIS351 PSNMTNQNTP361 EYMEKIKQRL 371 FENLRMLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .20Y or .20Y2 or .20Y3 or :320Y;style chemicals stick;color identity;select .A:29 or .A:35 or .A:39 or .A:104 or .A:114 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:154 or .A:155 or .A:156 or .A:181 or .A:183 or .A:210 or .A:265 or .A:269 or .A:276 or .A:305 or .A:306 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR29
3.388
MET35
3.538
ARG39
3.849
ASP104
4.104
PHE114
3.915
ALA141
4.807
GLY142
4.834
GLY143
3.513
LEU144
3.516
HIS145
2.831
HIS146
3.062
GLY154
2.967
|
|||||
| Ligand Name: (3-Exo)-N-(4-Amino-4'-Fluoro[1,1'-Biphenyl]-3-Yl)-8-Oxabicyclo[3.2.1]octane-3-Carboxamide | Ligand Info | |||||
| Structure Description | HDAC2 WITH LIGAND BRD7232 | PDB:5IX0 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [2] |
| PDB Sequence |
GGKKKVCYYY
20 DGDIGNYYYG30 QGHPMKPHRI40 RMTHNLLLNY50 GLYRKMEIYR60 PHKATAEEMT 70 KYHSDEYIKF80 LRSIRPDNMS90 EYSKQMQRFN100 VGEDCPVFDG110 LFEFCQLSTG 120 GSVAGAVKLN130 RQQTDMAVNW140 AGGLHHAKKS150 EASGFCYVND160 IVLAILELLK 170 YHQRVLYIDI180 DIHHGDGVEE190 AFYTTDRVMT200 VSFHKYGEYF210 PGTGDLRDIG 220 AGKGKYYAVN230 FPMRDGIDDE240 SYGQIFKPII250 SKVMEMYQPS260 AVVLQCGADS 270 LSGDRLGCFN280 LTVKGHAKCV290 EVVKTFNLPL300 LMLGGGGYTI310 RNVARCWTYE 320 TAVALDCEIP330 NELPYNDYFE340 YFGPDFKLHI350 SPSNMTNQNT360 PEYMEKIKQR 370 LFENLRMLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6EZ or .6EZ2 or .6EZ3 or :36EZ;style chemicals stick;color identity;select .A:29 or .A:35 or .A:39 or .A:104 or .A:114 or .A:118 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:154 or .A:155 or .A:156 or .A:181 or .A:183 or .A:210 or .A:265 or .A:269 or .A:276 or .A:305 or .A:306 or .A:308; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR29
3.464
MET35
3.459
ARG39
3.568
ASP104
4.169
PHE114
3.073
SER118
4.945
ALA141
4.083
GLY142
4.578
GLY143
3.486
LEU144
3.393
HIS145
3.035
HIS146
3.113
|
|||||
| Ligand Name: N-(4-Amino-4'-Fluoro[1,1'-Biphenyl]-3-Yl)oxane-4-Carboxamide | Ligand Info | |||||
| Structure Description | HDAC2 WITH LIGAND BRD4884 | PDB:5IWG | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [2] |
| PDB Sequence |
GKKKVCYYYD
21 GDIGNYYYGQ31 GHPMKPHRIR41 MTHNLLLNYG51 LYRKMEIYRP61 HKATAEEMTK 71 YHSDEYIKFL81 RSIRPDNMSE91 YSKQMQRFNV101 GEDCPVFDGL111 FEFCQLSTGG 121 SVAGAVKLNR131 QQTDMAVNWA141 GGLHHAKKSE151 ASGFCYVNDI161 VLAILELLKY 171 HQRVLYIDID181 IHHGDGVEEA191 FYTTDRVMTV201 SFHKYGEYFP211 GTGDLRDIGA 221 GKGKYYAVNF231 PMRDGIDDES241 YGQIFKPIIS251 KVMEMYQPSA261 VVLQCGADSL 271 SGDRLGCFNL281 TVKGHAKCVE291 VVKTFNLPLL301 MLGGGGYTIR311 NVARCWTYET 321 AVALDCEIPN331 ELPYNDYFEY341 FGPDFKLHIS351 PSNMTNQNTP361 EYMEKIKQRL 371 FENLRMLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IWX or .IWX2 or .IWX3 or :3IWX;style chemicals stick;color identity;select .A:29 or .A:35 or .A:39 or .A:104 or .A:114 or .A:118 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:154 or .A:155 or .A:156 or .A:181 or .A:183 or .A:210 or .A:265 or .A:269 or .A:276 or .A:305 or .A:306 or .A:308; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR29
3.460
MET35
3.436
ARG39
3.545
ASP104
4.397
PHE114
3.069
SER118
4.924
ALA141
4.091
GLY142
4.601
GLY143
3.491
LEU144
3.399
HIS145
2.974
HIS146
3.129
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Histone deacetylase (HDAC) inhibitor kinetic rate constants correlate with cellular histone acetylation but not transcription and cell viability. J Biol Chem. 2013 Sep 13;288(37):26926-43. | ||||
| REF 2 | Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors. Bioorg Med Chem. 2016 Sep 15;24(18):4008-4015. | ||||
| REF 3 | Exploration of the HDAC2 foot pocket: Synthesis and SAR of substituted N-(2-aminophenyl)benzamides. Bioorg Med Chem Lett. 2010 May 15;20(10):3142-5. | ||||
| REF 4 | Discovery of Highly Selective and Potent HDAC3 Inhibitors Based on a 2-Substituted Benzamide Zinc Binding Group. ACS Med Chem Lett. 2020 Oct 13;11(12):2476-2483. | ||||
| REF 5 | Discovery of ethyl ketone-based HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg Med Chem Lett. 2020 Jul 1;30(13):127197. | ||||
| REF 6 | Redefining the Histone Deacetylase Inhibitor Pharmacophore: High Potency with No Zinc Cofactor Interaction. ACS Med Chem Lett. 2021 Mar 7;12(4):540-547. | ||||
| REF 7 | Development of a selective HDAC inhibitor aimed at reactivating the HIV latent reservoir. Bioorg Med Chem Lett. 2020 Sep 1;30(17):127367. | ||||
| REF 8 | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation. Bioorg Med Chem Lett. 2021 Sep 1;47:128168. | ||||
| REF 9 | Selective Class I HDAC Inhibitors Based on Aryl Ketone Zinc Binding Induce HIV-1 Protein for Clearance. ACS Med Chem Lett. 2020 Jun 22;11(7):1476-1483. | ||||
| REF 10 | Discovery of Ethyl Ketone-Based Highly Selective HDACs 1, 2, 3 Inhibitors for HIV Latency Reactivation with Minimum Cellular Potency Serum Shift and Reduced hERG Activity. J Med Chem. 2021 Apr 22;64(8):4709-4729. | ||||
| REF 11 | Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma. Bioorg Med Chem Lett. 2018 Sep 15;28(17):2985-2992. | ||||
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