Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T99009 | Target Info | |||
| Target Name | HUMAN dihydroorotate dehydrogenase (DHODH) | ||||
| Synonyms | Dihydroorotate oxidase; Dihydroorotate dehydrogenase (quinone), mitochondrial; DHOdehase; DHODH | ||||
| Gene Name | DHODH | ||||
| Biochemical Class | CH-CH donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Lauryl Dimethylamine-N-Oxide | Ligand Info | |||
| Canonical SMILES | CCCCCCCCCCCC[N+](C)(C)[O-] | ||||
| InChI | 1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3 | ||||
| InChIKey | SYELZBGXAIXKHU-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 15433 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6J3B Crystal structure of human DHODH in complex with inhibitor 1289 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
ATGDERFYAE
40 HLMPTLQGLL50 DPESAHRLAV60 RFTSLGLLPR70 ARFQDSDMLE80 VRVLGHKFRN 90 PVGIAAGFDK100 HGEAVDGLYK110 MGFGFVEIGS120 VTPKPQEGNP130 RPRVFRLPED 140 QAVINRYGFN150 SHGLSVVEHR160 LRARQQKQAK170 LTEDGLPLGV180 NLGKNKTSVD 190 AAEDYAEGVR200 VLGPLADYLV210 VNVSSPNTAG220 LRSLQGKAEL230 RRLLTKVLQE 240 RDGLRRVHRP250 AVLVKIAPDL260 TSQDKEDIAS270 VVKELGIDGL280 IVTNTTVSRP 290 AGLQGALRSE300 TGGLSGKPLR310 DLSTQTIREM320 YALTQGRVPI330 IGVGGVSSGQ 340 DALEKIRAGA350 SLVQLYTALT360 FWGPPVVGKV370 KRELEALLKE380 QGFGGVTDAI 390 GADHRR
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| PDB ID: 6JMD Crystal structure of human DHODH in complex with inhibitor 1223 | ||||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [2] |
| PDB Sequence |
GDERFYAEHL
42 MPTLQGLLDP52 ESAHRLAVRF62 TSLGLLPRAR72 FQDSDMLEVR82 VLGHKFRNPV 92 GIAAGFDKHG102 EAVDGLYKMG112 FGFVEIGSVT122 PKPQEGNPRP132 RVFRLPEDQA 142 VINRYGFNSH152 GLSVVEHRLR162 ARQQKQAKLT172 EDGLPLGVNL182 GKNKTSVDAA 192 EDYAEGVRVL202 GPLADYLVVN212 VSSPNTAGLR222 SLQGKAELRR232 LLTKVLQERD 242 GLRRVHRPAV252 LVKIAPDLTS262 QDKEDIASVV272 KELGIDGLIV282 TNTTVSRPAG 292 LQGALRSETG302 GLSGKPLRDL312 STQTIREMYA322 LTQGRVPIIG332 VGGVSSGQDA 342 LEKIRAGASL352 VQLYTALTFW362 GPPVVGKVKR372 ELEALLKEQG382 FGGVTDAIGA 392 DHR
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| PDB ID: 6LP6 Crystal structure of human DHODH in complex with inhibitor 1214 | ||||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [2] |
| PDB Sequence |
ATGDERFYAE
40 HLMPTLQGLL50 DPESAHRLAV60 RFTSLGLLPR70 ARFQDSDMLE80 VRVLGHKFRN 90 PVGIAAGFDK100 HGEAVDGLYK110 MGFGFVEIGS120 VTPKPQEGNP130 RPRVFRLPED 140 QAVINRYGFN150 SHGLSVVEHR160 LRARQQKQAK170 LTEDGLPLGV180 NLGKNKTSVD 190 AAEDYAEGVR200 VLGPLADYLV210 VNVSSPNTAG220 LRSLQGKAEL230 RRLLTKVLQE 240 RDGLRRVHRP250 AVLVKIAPDL260 TSQDKEDIAS270 VVKELGIDGL280 IVTNTTVSRP 290 AGLQGALRSE300 TGGLSGKPLR310 DLSTQTIREM320 YALTQGRVPI330 IGVGGVSSGQ 340 DALEKIRAGA350 SLVQLYTALT360 FWGPPVVGKV370 KRELEALLKE380 QGFGGVTDAI 390 GADHR
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| PDB ID: 6LP8 Crystal structure of human DHODH in complex with inhibitor 1243 | ||||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [2] |
| PDB Sequence |
ATGDERFYAE
40 HLMPTLQGLL50 DPESAHRLAV60 RFTSLGLLPR70 ARFQDSDMLE80 VRVLGHKFRN 90 PVGIAAGFDK100 HGEAVDGLYK110 MGFGFVEIGS120 VTPKPQEGNP130 RPRVFRLPED 140 QAVINRYGFN150 SHGLSVVEHR160 LRARQQKQAK170 LTEDGLPLGV180 NLGKNKTSVD 190 AAEDYAEGVR200 VLGPLADYLV210 VNVSSPNTAG220 LRSLQGKAEL230 RRLLTKVLQE 240 RDGLRRVHRP250 AVLVKIAPDL260 TSQDKEDIAS270 VVKELGIDGL280 IVTNTTVSRP 290 AGLQGALRSE300 TGGLSGKPLR310 DLSTQTIREM320 YALTQGRVPI330 IGVGGVSSGQ 340 DALEKIRAGA350 SLVQLYTALT360 FWGPPVVGKV370 KRELEALLKE380 QGFGGVTDAI 390 GADHR
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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 .LDA or .LDA2 or .LDA3 or :3LDA;style chemicals stick;color identity;select .A:138 or .A:139 or .A:140 or .A:141 or .A:290 or .A:291 or .A:293 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:312; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6JME Crystal structure of human DHODH in complex with inhibitor 0946 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
ATGDERFYAE
40 HLMPTLQGLL50 DPESAHRLAV60 RFTSLGLLPR70 ARFQDSDMLE80 VRVLGHKFRN 90 PVGIAAGFDK100 HGEAVDGLYK110 MGFGFVEIGS120 VTPKPQEGNP130 RPRVFRLPED 140 QAVINRYGFN150 SHGLSVVEHR160 LRARQQKQAK170 LTEDGLPLGV180 NLGKNKTSVD 190 AAEDYAEGVR200 VLGPLADYLV210 VNVSSPNTAG220 LRSLQGKAEL230 RRLLTKVLQE 240 RDGLRRVHRP250 AVLVKIAPDL260 TSQDKEDIAS270 VVKELGIDGL280 IVTNTTVSRP 290 AGLQGALRSE300 TGGLSGKPLR310 DLSTQTIREM320 YALTQGRVPI330 IGVGGVSSGQ 340 DALEKIRAGA350 SLVQLYTALT360 FWGPPVVGKV370 KRELEALLKE380 QGFGGVTDAI 390 GADHR
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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 .LDA or .LDA2 or .LDA3 or :3LDA;style chemicals stick;color identity;select .A:138 or .A:139 or .A:140 or .A:141 or .A:290 or .A:291 or .A:293 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:312; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 6LP7 Crystal structure of human DHODH in complex with inhibitor 0944 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
GDERFYAEHL
42 MPTLQGLLDP52 ESAHRLAVRF62 TSLGLLPRAR72 FQDSDMLEVR82 VLGHKFRNPV 92 GIAAGFDKHG102 EAVDGLYKMG112 FGFVEIGSVT122 PKPQEGNPRP132 RVFRLPEDQA 142 VINRYGFNSH152 GLSVVEHRLR162 ARQQKQAKLT172 EDGLPLGVNL182 GKNKTSVDAA 192 EDYAEGVRVL202 GPLADYLVVN212 VSSPNTAGLR222 SLQGKAELRR232 LLTKVLQERD 242 GLRRVHRPAV252 LVKIAPDLTS262 QDKEDIASVV272 KELGIDGLIV282 TNTTVSRPAG 292 LQGALRSETG302 GLSGKPLRDL312 STQTIREMYA322 LTQGRVPIIG332 VGGVSSGQDA 342 LEKIRAGASL352 VQLYTALTFW362 GPPVVGKVKR372 ELEALLKEQG382 FGGVTDAIGA 392 DHR
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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 .LDA or .LDA2 or .LDA3 or :3LDA;style chemicals stick;color identity;select .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:290 or .A:291 or .A:293 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:312; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 6J3C Crystal structure of human DHODH in complex with inhibitor 1291 | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| PDB Sequence |
ATGDERFYAE
40 HLMPTLQGLL50 DPESAHRLAV60 RFTSLGLLPF73 QDSDMLEVRV83 LGHKFRNPVG 93 IAAGFDKHGE103 AVDGLYKMGF113 GFVEIGSVTP123 KPQEGNPRPR133 VFRLPEDQAV 143 INRYGFNSHG153 LSVVEHRLRA163 RQQKQAKLTE173 DGLPLGVNLG183 KNKTSVDAAE 193 DYAEGVRVLG203 PLADYLVVNV213 SSPNTAGLRS223 LQGKAELRRL233 LTKVLQERDG 243 LRRVHRPAVL253 VKIAPDLTSQ263 DKEDIASVVK273 ELGIDGLIVT283 NTTVSRPAGL 293 QGALRSETGG303 LSGKPLRDLS313 TQTIREMYAL323 TQGRVPIIGV333 GGVSSGQDAL 343 EKIRAGASLV353 QLYTALTFWG363 PPVVGKVKRE373 LEALLKEQGF383 GGVTDAIGAD 393 HRR
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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 .LDA or .LDA2 or .LDA3 or :3LDA;style chemicals stick;color identity;select .A:137 or .A:138 or .A:139 or .A:140 or .A:141 or .A:290 or .A:291 or .A:293 or .A:307 or .A:308 or .A:309 or .A:310 or .A:311 or .A:312; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A novel series of human dihydroorotate dehydrogenase inhibitors discovered by in?vitro screening: inhibition activity and crystallographic binding mode. FEBS Open Bio. 2019 Aug;9(8):1348-1354. | ||||
| REF 2 | Bifunctional Naphtho[2,3-d][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production. J Med Chem. 2020 Jul 23;63(14):7633-7652. | ||||
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