Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T63816 | Target Info | |||
| Target Name | Histone deacetylase 4 (HDAC4) | ||||
| Synonyms | KIAA0288; HD4 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | HDAC4 | ||||
| Biochemical Class | Carbon-nitrogen hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 2,2,2-Trifluoro-1-{5-[(3-Phenyl-5,6-Dihydroimidazo[1,2-A]pyrazin-7(8h)-Yl)carbonyl]thiophen-2-Yl}ethane-1,1-Diol | Ligand Info | |||
| Canonical SMILES | C1CN2C(=NC=C2C3=CC=CC=C3)CN1C(=O)C4=CC=C(S4)C(C(F)(F)F)(O)O | ||||
| InChI | 1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2 | ||||
| InChIKey | OFBFUNBBOQCNFX-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 24836810 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2VQQ Structure of HDAC4 catalytic domain (a double cysteine-to-alanine mutant) bound to a trifluoromethylketone inhbitor | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
RFTTGLVYDT
16 LMLKHQHAGR37 IQSIWSRLQE47 TGLRGKCEAI57 RGRKATLEEL67 QTVHSEAHTL 77 LYGTNPLVDS114 DTIWNEVHSA124 GAARLAVGCV134 VELVFKVATG144 ELKNGFAVVR 154 PPGHHAEEST164 PMGFCYFNSV174 AVAAKLLQQR184 LSVSKILIVD194 WDVHHGNGTQ 204 QAFYSDPSVL214 YMSLHRYDDG224 NFFPGSGAPD234 EVGTGPGVGF244 NVNMAFTGGL 254 DPPMGDAEYL264 AAFRTVVMPI274 ASEFAPDVVL284 VSSGFDAVEG294 HPTPLGGYNL 304 SARCFGYLTK314 QLMGLAGGRI324 VLALEGGHDL334 TAICDASEAC344 VSALLGNELD 354 PLPEKVLQQR364 PNANAVRSME374 KVMEIHSKYW384 RCLQRTTSTA394 GRSLIEAQTC 404 E
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| PDB ID: 2VQJ Structure of HDAC4 catalytic domain bound to a trifluoromethylketone inhbitor | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
PRFTTGLVYD
15 TLMLKHQCTC25 GSSSSHPEHA35 GRIQSIWSRL45 QETGLRGKCE55 CIRGRKATLE 65 ELQTVHSEAH75 TLLYGTNPLN85 RQKLDSKKLL95 GSLASVFVRL105 PCGGVGVDSD 115 TIWNEVHSAG125 AARLAVGCVV135 ELVFKVATGE145 LKNGFAVVRP155 PGHHAEESTP 165 MGFCYFNSVA175 VAAKLLQQRL185 SVSKILIVDW195 DVHHGNGTQQ205 AFYSDPSVLY 215 MSLHRYDDGN225 FFPGSGAPDE235 VGTGPGVGFN245 VNMAFTGGLD255 PPMGDAEYLA 265 AFRTVVMPIA275 SEFAPDVVLV285 SSGFDAVEGH295 PTPLGGYNLS305 ARCFGYLTKQ 315 LMGLAGGRIV325 LALEGGHDLT335 AICDASEACV345 SALLGNELDP355 LPEKVLQQRP 365 NANAVRSMEK375 VMEIHSKYWR385 CLQRTTSTAG395 RSLIEAQTCE405 NE |
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| PDB ID: 2VQO Structure of HDAC4 catalytic domain with a gain-of-function muation bound to a trifluoromethylketone inhbitor | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [1] |
| PDB Sequence |
RFTTGLVYDT
16 LMLKHQAGRI38 QSIWSRLQET48 GLRGKCEAIR58 GRKATLEELQ68 TVHSEAHTLL 78 YGTNPLVDSD115 TIWNEVHSAG125 AARLAVGCVV135 ELVFKVATGE145 LKNGFAVVRP 155 PGHHAEESTP165 MGFCYFNSVA175 VAAKLLQQRL185 SVSKILIVDW195 DVHHGNGTQQ 205 AFYSDPSVLY215 MSLHRYDDGN225 FFPGSGAPDE235 VGTGPGVGFN245 VNMAFTGGLD 255 PPMGDAEYLA265 AFRTVVMPIA275 SEFAPDVVLV285 SSGFDAVEGH295 PTPLGGYNLS 305 ARCFGYLTKQ315 LMGLAGGRIV325 LALEGGYDLT335 AICDASEACV345 SALLGNELDP 355 LPEKVLQQRP365 NANAVRSMEK375 VMEIHSKYWR385 CLQRTTSTAG395 RSLIEAQTCE 405
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and functional analysis of the human HDAC4 catalytic domain reveals a regulatory structural zinc-binding domain. J Biol Chem. 2008 Sep 26;283(39):26694-704. | ||||
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