Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T99029 | Target Info | |||
| Target Name | Pyruvate dehydrogenase kinase 3 (PDHK3) | ||||
| Synonyms | Pyruvate dehydrogenase kinase isoform 3; PDK3 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | PDK3 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of the PDK3-L2 complex | PDB:1Y8P | ||||
| Method | X-ray diffraction | Resolution | 2.63 Å | Mutation | No | [1] |
| PDB Sequence |
VPKQIERYSR
21 FSPSPLSIKQ31 FLDFGRDNAC41 EKTSYMFLRK51 ELPVRLANTM61 REVNLLPDNL 71 LNRPSVGLVQ81 SWYMQSFLEL91 LEYENKSPED101 PQVLDNFLQV111 LIKVRNRHND 121 VVPTMAQGVI131 EYKEKFGFDP141 FISTNIQYFL151 DRFYTNRISF161 RMLINQHTLL 171 FGGDTNPVHP181 KHIGSIDPTC191 NVADVVKDAY201 ETAKMLCEQY211 YLVAPELEVE 221 EFNAKAPDKP231 IQVVYVPSHL241 FHMLFELFKN251 SMRATVELYE261 DRKEGYPAVK 271 TLVTLGKEDL281 SIKISDLGGG291 VPLRKIDRLF301 NYMYSTAPRP320 LAGFGYGLPI 330 SRLYARYFQG340 DLKLYSMEGV350 GTDAVIYLKA360 LSSESFERLP370 VFNKSAWRHY 380 KTTPEADDWS390 NPSSEPRDAS400 K
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GLU247
3.273
LYS250
3.398
ASN251
2.697
SER252
3.955
ARG254
3.328
ALA255
3.514
ASP287
2.857
GLY289
4.992
GLY291
4.290
VAL292
3.417
LEU300
3.653
TYR305
3.309
SER306
2.737
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| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of the PDK3-L2 complex | PDB:1Y8O | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [1] |
| PDB Sequence |
PKQIERYSRF
22 SPSPLSIKQF32 LDFGRDNACE42 KTSYMFLRKE52 LPVRLANTMR62 EVNLLPDNLL 72 NRPSVGLVQS82 WYMQSFLELL92 EYENKSPEDP102 QVLDNFLQVL112 IKVRNRHNDV 122 VPTMAQGVIE132 YKEKFGFDPF142 ISTNIQYFLD152 RFYTNRISFR162 MLINQHTLLF 172 GGDTNPVHPK182 HIGSIDPTCN192 VADVVKDAYE202 TAKMLCEQYY212 LVAPELEVEE 222 FNAKAPDKPI232 QVVYVPSHLF242 HMLFELFKNS252 MRATVELYED262 RKEGYPAVKT 272 LVTLGKEDLS282 IKISDLGGGV292 PLRKIDRLFN302 YMYSPLFGYG327 LPISRLYARY 337 FQGDLKLYSM347 EGVGTDAVIY357 LKALSSESFE367 RLPVFNKSAW377 RHYKTTPEAD 387 DWSNPSSEPR397 DASK
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GLU247
4.505
ASN251
3.189
SER252
3.708
ARG254
2.703
ALA255
3.520
ASP287
2.821
GLY289
4.890
GLY291
4.409
VAL292
3.337
LEU300
3.070
|
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| Ligand Name: Dihydrolipoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of the PDK3-L2 complex | PDB:1Y8O | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [1] |
| PDB Sequence |
PKQIERYSRF
22 SPSPLSIKQF32 LDFGRDNACE42 KTSYMFLRKE52 LPVRLANTMR62 EVNLLPDNLL 72 NRPSVGLVQS82 WYMQSFLELL92 EYENKSPEDP102 QVLDNFLQVL112 IKVRNRHNDV 122 VPTMAQGVIE132 YKEKFGFDPF142 ISTNIQYFLD152 RFYTNRISFR162 MLINQHTLLF 172 GGDTNPVHPK182 HIGSIDPTCN192 VADVVKDAYE202 TAKMLCEQYY212 LVAPELEVEE 222 FNAKAPDKPI232 QVVYVPSHLF242 HMLFELFKNS252 MRATVELYED262 RKEGYPAVKT 272 LVTLGKEDLS282 IKISDLGGGV292 PLRKIDRLFN302 YMYSPLFGYG327 LPISRLYARY 337 FQGDLKLYSM347 EGVGTDAVIY357 LKALSSESFE367 RLPVFNKSAW377 RHYKTTPEAD 387 DWSNPSSEPR397 DASK
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Click to Show 3D Structure of This Binding Site
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Radicicol | Ligand Info | |||||
| Structure Description | Pyruvate dehydrogenase kinase isoform 3 in complex with antitumor drug radicicol | PDB:2Q8I | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
PKQIERYSRF
22 SPSPLSIKQF32 LDFGRDNACE42 KTSYMFLRKE52 LPVRLANTMR62 EVNLLPDNLL 72 NRPSVGLVQS82 WYMQSFLELL92 EYENKSPEDP102 QVLDNFLQVL112 IKVRNRHNDV 122 VPTMAQGVIE132 YKEKFGFDPF142 ISTNIQYFLD152 RFYTNRISFR162 MLINQHTLLF 172 GTNPVHPKHI184 GSIDPTCNVA194 DVVKDAYETA204 KMLCEQYYLV214 APELEVEEFN 224 AKAPDKPIQV234 VYVPSHLFHM244 LFELFKNSMR254 ATVELYEDRK264 EGYPAVKTLV 274 TLGKEDLSIK284 ISDLGGGVPL294 RKIDRLFNYM304 YSGYGLPISR332 LYARYFQGDL 342 KLYSMEGVGT352 DAVIYLKALS362 SESFERLPVF372 NKSAWRHYKT382 TPEADDWSNP 392 SSEPRDASK
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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 .RDC or .RDC2 or .RDC3 or :3RDC;style chemicals stick;color identity;select .A:248 or .A:251 or .A:252 or .A:254 or .A:255 or .A:258 or .A:287 or .A:289 or .A:291 or .A:292 or .A:300 or .A:328 or .A:344 or .A:352 or .A:354; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of pyruvate dehydrogenase kinase 3 bound to lipoyl domain 2 of human pyruvate dehydrogenase complex. EMBO J. 2005 May 18;24(10):1763-74. | ||||
| REF 2 | Distinct structural mechanisms for inhibition of pyruvate dehydrogenase kinase isoforms by AZD7545, dichloroacetate, and radicicol. Structure. 2007 Aug;15(8):992-1004. | ||||
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