Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T61400 | Target Info | |||
| Target Name | Dihydroorotate dehydrogenase (DHODH) | ||||
| Synonyms | Dihydroorotate oxidase; Dihydroorotate dehydrogenase (quinone), mitochondrial; DHOdehase; DHODH | ||||
| Target Type | Successful Target | ||||
| Gene Name | DHODH | ||||
| Biochemical Class | CH-CH donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-Decyl-N,N-dimethyl-3-ammonio-1-propanesulfonate | Ligand Info | |||
| Canonical SMILES | CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-] | ||||
| InChI | 1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3 | ||||
| InChIKey | WKALLSVICJPZTM-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 161111 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6CJF Human dihydroorotate dehydrogenase bound to 4-quinoline carboxylic acid inhibitor 43 | ||||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [1] |
| PDB Sequence |
GDERFYAEHL
42 MPTLQGLLDP52 ESAHRLAVRF62 TSLGLLQDSD77 MLEVRVLGHK87 FRNPVGIAAG 97 FDKHGEAVDG107 LYKMGFGFVE117 IGSVTPKPQE127 GNPRPRVFRL137 PEDQAVINRY 147 GFNSHGLSVV157 EHRLRARQQK167 QAKLTEDGLP177 LGVNLGKNKT187 SVDAAEDYAE 197 GVRVLGPLAD207 YLVVNVGKAE229 LRRLLTKVLQ239 ERDGLRRVHR249 PAVLVKIAPD 259 LTSQDKEDIA269 SVVKELGIDG279 LIVTNTTVSR289 PAGLQGALRS299 ETGGLSGKPL 309 RDLSTQTIRE319 MYALTQGRVP329 IIGVGGVSSG339 QDALEKIRAG349 ASLVQLYTAL 359 TFWGPPVVGK369 VKRELEALLK379 EQGFGGVTDA389 IGADHRRLEA399 |
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| PDB ID: 6CJG Human dihydroorotate dehydrogenase bound to napthyridine inhibitor 46 | ||||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [1] |
| PDB Sequence |
DERFYAEHLM
43 PTLQGLLDPE53 SAHRLAVRFT63 SLGLLPRFQD75 SDMLEVRVLG85 HKFRNPVGIA 95 AGFDKHGEAV105 DGLYKMGFGF115 VEIGSVTPKP125 QEGNPRPRVF135 RLPEDQAVIN 145 RYGFNSHGLS155 VVEHRLRARQ165 QKQAKLTEDG175 LPLGVNLGKN185 KTSVDAAEDY 195 AEGVRVLGPL205 ADYLVVNVSS215 PNLQGKAELR231 RLLTKVLQER241 DGLRRVHRPA 251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA291 GLQGALRSET 301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD341 ALEKIRAGAS 351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG391 ADHR |
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| PDB ID: 4IGH High resolution crystal structure of human dihydroorotate dehydrogenase bound with 4-quinoline carboxylic acid analog | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [2] |
| PDB Sequence |
DERFYAEHLM
43 PTLQGLLDPE53 SAHRLAVRFT63 SLGLLPRQDS76 DMLEVRVLGH86 KFRNPVGIAA 96 GFDKHGEAVD106 GLYKMGFGFV116 EIGSVTPKPQ126 EGNPRPRVFR136 LPEDQAVINR 146 YGFNSHGLSV156 VEHRLRARQQ166 KQAKLTEDGL176 PLGVNLGKNK186 TSVDAAEDYA 196 EGVRVLGPLA206 DYLVVNVSSP216 NTAGLGKAEL230 RRLLTKVLQE240 RDGLRRVHRP 250 AVLVKIAPDL260 TSQDKEDIAS270 VVKELGIDGL280 IVTNTTVSRP290 AGLQGALRSE 300 TGGLSGKPLR310 DLSTQTIREM320 YALTQGRVPI330 IGVGGVSSGQ340 DALEKIRAGA 350 SLVQLYTALT360 FWGPPVVGKV370 KRELEALLKE380 QGFGGVTDAI390 GADHRR |
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VAL83
2.286
LEU84
2.293
HIS86
2.457
PHE88
2.521
THR172
3.558
PRO177
4.355
ALA206
3.051
ASP207
2.145
TYR208
2.892
ARG246
2.427
VAL247
2.755
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase. J Med Chem. 2018 Jun 28;61(12):5162-5186. | ||||
| REF 2 | SAR Based Optimization of a 4-Quinoline Carboxylic Acid Analog with Potent Anti-Viral Activity. ACS Med Chem Lett. 2013 Jun 13;4(6):517-521. | ||||
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