Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Teriflunomide | Ligand Info | |||||
| Structure Description | HUMAN DIHYDROOROTATE DEHYDROGENASE COMPLEXED WITH ANTIPROLIFERATIVE AGENT A771726 | PDB:1D3H | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 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 DHRR
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| Ligand Name: Piperine | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with Piperine | PDB:6LZL | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [2] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTATFW362 GPPVVGKVKR372 ELEALLKEQG382 FGGVTDAIGA 392 DHRR
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TYR38
3.463
LEU42
4.742
MET43
3.493
GLN47
4.418
PRO52
3.478
ALA55
4.152
HIS56
3.398
ALA59
3.295
PHE62
4.698
THR63
3.914
LEU68
3.832
|
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| Ligand Name: AR-12 | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH with OSU-03012 | PDB:6OC0 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [3] |
| PDB Sequence |
ATGDERFYAE
39 HLMPTLQGLL49 DPESAHRLAV59 RFTSLGLLPR69 ARFQDSDMLE79 VRVLGHKFRN 89 PVGIAAGFDK99 HGEAVDGLYK109 MGFGFVEIGS119 VTPKPQEGNP129 RPRVFRLPED 139 QAVINRYGFN149 SHGLSVVEHR159 LRARQQKQAK169 LTEDGLPLGV179 NLGKNKTSVD 189 AAEDYAEGVR199 VLGPLADYLV209 VNVSSPNTAG219 LRSLQGKAEL229 RRLLTKVLQE 239 RDGLRRVHRP249 AVLVKIAPDL259 TSQDKEDIAS269 VVKELGIDGL279 IVTNTTVSRP 289 AGLQGALRSE299 TGGLSGKPLR309 DLSTQTIREM319 YALTQGRVPI329 IGVGGVSSGQ 339 DALEKIRAGA349 SLVQLYTALT359 FWGPPVVGKV369 KRELEALLKE379 QGFGGVTDAI 389 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 .M4J or .M4J2 or .M4J3 or :3M4J;style chemicals stick;color identity;select .A:37 or .A:41 or .A:42 or .A:45 or .A:58 or .A:61 or .A:62 or .A:65 or .A:66 or .A:67 or .A:68 or .A:69 or .A:97 or .A:109 or .A:110 or .A:358 or .A:362 or .A:363; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: BAY2402234 | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH in complex with BAY 2402234 | PDB:6QU7 | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [4] |
| PDB Sequence |
ATGDERFYAE
40 HLMPTLQGLL50 DPESAHRLAV60 RFTSLGLLPR70 AFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSGKAELRRL233 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 .JJE or .JJE2 or .JJE3 or :3JJE;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR38
3.686
LEU42
4.252
MET43
3.436
LEU46
3.402
GLN47
3.092
LEU50
3.404
PRO52
3.533
ALA55
3.384
HIS56
3.501
LEU58
3.604
ALA59
3.177
PHE62
3.738
THR63
3.067
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| Ligand Name: Undecylamine-n,n-dimethyl-n-oxide | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with amino-benzoic acid inhibitor 715 at 1.85A resolution | PDB:3KVL | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [5] |
| PDB Sequence |
FYAEHLMPTL
46 QGLLDPESAH56 RLAVRFTSLG66 LLPRARFQDS76 DMLEVRVLGH86 KFRNPVGIAA 96 GFDKHGEAVD106 GLYKMGFGFV116 EIGSVTPKPQ126 EGNPRPRVFR136 LPEDQAVINR 146 YGFNSHGLSV156 VEHRLRARQQ166 KQAKLTEDGL176 PLGVNLGKNK186 TSVDAAEDYA 196 EGVRVLGPLA206 DYLVVNVSSP216 NTAGLRSLQG226 KAELRRLLTK236 VLQERDGLRR 246 VHRPAVLVKI256 APDLTSQDKE266 DIASVVKELG276 IDGLIVTNTT286 VSRPAGLQGA 296 LRSETGGLSG306 KPLRDLSTQT316 IREMYALTQG326 RVPIIGVGGV336 SSGQDALEKI 346 RAGASLVQLY356 TALTFWGPPV366 VGKVKRELEA376 LLKEQGFGGV386 TDAIGADHR |
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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 .DET or .DET2 or .DET3 or :3DET;style chemicals stick;color identity;select .A:53 or .A:56 or .A:57 or .A:100 or .A:101 or .A:125 or .A:126 or .A:127 or .A:133 or .A:147 or .A:150 or .A:151 or .A:152; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-(3-(3,5-dichlorophenyl)ureido)benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with amino-benzoic acid inhibitor 641 at 2.05A resolution | PDB:3KVK | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [5] |
| 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 DHRR
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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 .6X1 or .6X12 or .6X13 or :36X1;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:63 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR38
4.166
LEU42
4.761
MET43
3.492
LEU46
3.756
GLN47
4.088
PRO52
3.167
ALA55
3.331
HIS56
3.654
ALA59
3.200
THR63
4.090
LEU68
4.157
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| Ligand Name: flavin mononucleotide | Ligand Info | |||||
| Structure Description | High resolution crystal structure of human dihydroorotate dehydrogenase bound with DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine) | PDB:4OQV | ||||
| Method | X-ray diffraction | Resolution | 1.23 Å | Mutation | No | [6] |
| PDB Sequence |
DERFYAEHLM
43 PTLQGLLDPE53 SAHRLAVRFT63 SLGLLPRARF73 QDSDMLEVRV83 LGHKFRNPVG 93 IAAGFDKHGE103 AVDGLYKMGF113 GFVEIGSVTP123 KPQEGNPRPR133 VFRLPEDQAV 143 INRYGFNSHG153 LSVVEHRLRA163 RQQKQAKLTE173 DGLPLGVNLG183 KNKTSVDAAE 193 DYAEGVRVLG203 PLADYLVVNV213 SSPGKAELRR232 LLTKVLQERD242 GLRRVHRPAV 252 LVKIAPDLTS262 QDKEDIASVV272 KELGIDGLIV282 TNTTVSRPAG292 LQGALRSETG 302 GLSGKPLRDL312 STQTIREMYA322 LTQGRVPIIG332 VGGVSSGQDA342 LEKIRAGASL 352 VQLYTALTFW362 GPPVVGKVKR372 ELEALLKEQG382 FGGVTDAIGA392 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 .FMN or .FMN2 or .FMN3 or :3FMN;style chemicals stick;color identity;select .A:95 or .A:96 or .A:97 or .A:100 or .A:117 or .A:119 or .A:120 or .A:134 or .A:143 or .A:145 or .A:147 or .A:149 or .A:181 or .A:212 or .A:255 or .A:283 or .A:284 or .A:285 or .A:305 or .A:306 or .A:309 or .A:333 or .A:334 or .A:335 or .A:336 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA95
3.291
ALA96
2.697
GLY97
3.251
LYS100
2.682
GLU117
4.930
GLY119
3.628
SER120
2.868
VAL134
4.534
VAL143
4.378
ASN145
3.479
TYR147
3.639
PHE149
4.612
ASN181
3.001
ASN212
2.996
LYS255
2.825
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Decylamine-N,N-dimethyl-N-oxide | Ligand Info | |||||
| Structure Description | HUMAN DIHYDROOROTATE DEHYDROGENASE COMPLEXED WITH BREQUINAR ANALOG | PDB:1D3G | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 FQDSDMLEVR82 VLGHKFRNPV 92 GIAAGFDKHG102 EAVDGLYKMG112 FGFVEIGSVT122 PKPQEGNPRP132 RVFRLPEDQA 142 VINRYGFNSH152 GLSVVEHRLR162 ARQQKQAKLT172 EDGLPLGVNL182 GKNKTSVDAA 192 EDYAEGVRVL202 GPLADYLVVN212 VSSPNTAGLG226 KAELRRLLTK236 VLQERDGLRR 246 VHRPAVLVKI256 APDLTSQDKE266 DIASVVKELG276 IDGLIVTNTT286 VSRPAGLQGA 296 LRSETGGLSG306 KPLRDLSTQT316 IREMYALTQG326 RVPIIGVGGV336 SSGQDALEKI 346 RAGASLVQLY356 TALTFWGPPV366 VGKVKRELEA376 LLKEQGFGGV386 TDAIGADHRR 396
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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 .DDQ or .DDQ2 or .DDQ3 or :3DDQ;style chemicals stick;color identity;select .A:30 or .A:31 or .A:38 or .A:42 or .A:46 or .A:58 or .A:59 or .A:62 or .A:66 or .A:67 or .A:68 or .A:69; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(Biphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide | Ligand Info | |||||
| Structure Description | Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 1 | PDB:3F1Q | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [7] |
| PDB Sequence |
GDERFYAEHL
42 MPTLQGLLDP52 ESAHRLAVRF62 TSLGLLPFQD75 SDMLEVRVLG85 HKFRNPVGIA 95 AGFDKHGEAV105 DGLYKMGFGF115 VEIGSVTPKP125 QEGNPRPRVF135 RLPEDQAVIN 145 RYGFNSHGLS155 VVEHRLRARQ165 QKQAKLTEDG175 LPLGVNLGKN185 KTSVDAAEDY 195 AEGVRVLGPL205 ADYLVVNVSS215 PNTAGLRSLQ225 GKAELRRLLT235 KVLQERDGLR 245 RVHRPAVLVK255 IAPDLTSQDK265 EDIASVVKEL275 GIDGLIVTNT285 TVSRPAGLQG 295 ALRSETGGLS305 GKPLRDLSTQ315 TIREMYALTQ325 GRVPIIGVGG335 VSSGQDALEK 345 IRAGASLVQL355 YTALTFWGPP365 VVGKVKRELE375 ALLKEQGFGG385 VTDAIGADHR 395 R
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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 .BCE or .BCE2 or .BCE3 or :3BCE;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR38
3.677
LEU42
4.477
MET43
3.666
LEU46
3.659
GLN47
4.994
PRO52
3.431
ALA55
3.935
HIS56
3.327
ALA59
3.388
PHE62
4.739
THR63
3.918
LEU67
4.538
LEU68
3.699
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| Ligand Name: Lauryl Dimethylamine-N-Oxide | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH in complex with inhibitor 1289 | PDB:6J3B | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [8] |
| 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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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: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 or .A:361; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Targeting myeloid differentiation using potent human dihydroorotate dehydrogenase (hDHODH) inhibitors based on 2-hydroxypyrazolo[1,5-a]pyridine scaffold | PDB:6FMD | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [9] |
| PDB Sequence |
ATGDERFYAE
40 HLMPTLQGLL50 DPESAHRLAV60 RFTSLGLLPR70 ARFQDSDMLE80 VRVLGHKFRN 90 PVGIAAGFDK100 HGEAVDGLYK110 MGFGFVEIGS120 VTPKPQEGNP130 RPRVFRLPED 140 QAVINRYGFN150 SHGLSVVEHR160 LRARQQKQAK170 LTEDGLPLGV180 NLGKNKTSVD 190 AAEDYAEGVR200 VLGPLADYLV210 VNVSSPGKAE229 LRRLLTKVLQ239 ERDGLRRVHR 249 PAVLVKIAPD259 LTSQDKEDIA269 SVVKELGIDG279 LIVTNTTVSR289 PAGLQGALRS 299 ETGGLSGKPL309 RDLSTQTIRE319 MYALTQGRVP329 IIGVGGVSSG339 QDALEKIRAG 349 ASLVQLYTAL359 TFWGPPVVGK369 VKRELEALLK379 EQGFGGVTDA389 IGADHRR |
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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 .DUH or .DUH2 or .DUH3 or :3DUH;style chemicals stick;color identity;select .A:38 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR38
3.749
MET43
3.646
LEU46
3.132
GLN47
2.883
PRO52
3.525
ALA55
3.452
HIS56
3.447
LEU58
4.729
ALA59
3.400
PHE62
3.663
THR63
3.942
LEU67
3.231
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|||||
| Ligand Name: 3-{[(3-Fluoro-3'-Methoxybiphenyl-4-Yl)amino]carbonyl}thiophene-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Dual binding mode of a novel series of DHODH inhibitors | PDB:2FPV | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [10] |
| 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 DHRR
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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 .ILC or .ILC2 or .ILC3 or :3ILC;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR38
3.215
LEU42
3.977
MET43
3.831
LEU46
3.485
GLN47
3.687
PRO52
3.862
ALA55
3.544
HIS56
3.158
ALA59
3.490
PHE62
3.916
THR63
3.621
LEU67
3.528
|
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| Ligand Name: 2-({[2,3,5,6-Tetrafluoro-3'-(Trifluoromethoxy)biphenyl-4-Yl]amino}carbonyl)cyclopenta-1,3-Diene-1-Carboxylic Acid | Ligand Info | |||||
| Structure Description | dual binding modes of a novel series of DHODH inhibitors | PDB:2FQI | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [10] |
| PDB Sequence |
DERFYAEHLM
43 PTLQGLLDPE53 SAHRLAVRFT63 SLGLLPRAFQ74 DSDMLEVRVL84 GHKFRNPVGI 94 AAGFDKHGEA104 VDGLYKMGFG114 FVEIGSVTPK124 PQEGNPRPRV134 FRLPEDQAVI 144 NRYGFNSHGL154 SVVEHRLRAR164 QQKQAKLTED174 GLPLGVNLGK184 NKTSVDAAED 194 YAEGVRVLGP204 LADYLVVNVS214 SPNTAGLRSL224 QGKAELRRLL234 TKVLQERDGL 244 RRVHRPAVLV254 KIAPDLTSQD264 KEDIASVVKE274 LGIDGLIVTN284 TTVSRPAGLQ 294 GALRSETGGL304 SGKPLRDLST314 QTIREMYALT324 QGRVPIIGVG334 GVSSGQDALE 344 KIRAGASLVQ354 LYTALTFWGP364 PVVGKVKREL374 EALLKEQGFG384 GVTDAIGADH 394 RR
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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 .ILH or .ILH2 or .ILH3 or :3ILH;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.172
LEU42
3.194
MET43
3.812
LEU46
3.025
GLN47
3.169
PRO52
3.572
ALA55
3.169
HIS56
3.346
ALA59
3.479
PHE62
3.049
THR63
3.731
LEU67
3.397
|
|||||
| Ligand Name: 3-({[3,5-Difluoro-3'-(Trifluoromethoxy)biphenyl-4-Yl]amino}carbonyl)thiophene-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Dual binding mode of a novel series of DHODH inhibitors | PDB:2FPY | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [10] |
| 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 DHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ILF or .ILF2 or .ILF3 or :3ILF;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.272
LEU42
3.361
MET43
3.773
LEU46
3.658
GLN47
3.252
PRO52
3.850
ALA55
3.304
HIS56
3.260
ALA59
3.526
PHE62
3.058
THR63
3.758
LEU67
3.456
|
|||||
| Ligand Name: Methyl 4-{[(2z)-2-Cyano-3-Hydroxypent-2-Enoyl]amino}-4'-Fluorobiphenyl-2-Carboxylate | Ligand Info | |||||
| Structure Description | Dihydroorotate Dehydrogenase (DHODH) crystal structure in complex with small molecule inhibitor | PDB:3U2O | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [11] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 RARFQDSDML79 EVRVLGHKFR 89 NPVGIAAGFD99 KHGEAVDGLY109 KMGFGFVEIG119 SVTPKPQEGN129 PRPRVFRLPE 139 DQAVINRYGF149 NSHGLSVVEH159 RLRARQQKQA169 KLTEDGLPLG179 VNLGKNKTSV 189 DAAEDYAEGV199 RVLGPLADYL209 VVNVSSPNTA219 GLRSLQGKAE229 LRRLLTKVLQ 239 ERDGLRRVHR249 PAVLVKIAPD259 LTSQDKEDIA269 SVVKELGIDG279 LIVTNTTVSR 289 PAGLQGALRS299 ETGGLSGKPL309 RDLSTQTIRE319 MYALTQGRVP329 IIGVGGVSSG 339 QDALEKIRAG349 ASLVQLYTAL359 TFWGPPVVGK369 VKRELEALLK379 EQGFGGVTDA 389 IGADHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .03U or .03U2 or .03U3 or :303U;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:68 or .A:98 or .A:108 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.672
LEU42
4.626
MET43
3.602
LEU46
3.632
PRO52
3.303
ALA55
3.870
HIS56
3.473
ALA59
3.383
PHE62
3.291
THR63
3.862
LEU68
3.407
|
|||||
| Ligand Name: 2-({[3,5-Difluoro-3'-(Trifluoromethoxy)biphenyl-4-Yl]amino}carbonyl)cyclopent-1-Ene-1-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Dual Binding Mode of a Novel Series of DHODH inhibitors | PDB:2FPT | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [10] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 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 DHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ILB or .ILB2 or .ILB3 or :3ILB;style chemicals stick;color identity;select .A:30 or .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET30
4.244
TYR38
3.204
LEU42
3.217
MET43
3.867
LEU46
3.604
GLN47
3.252
PRO52
3.872
ALA55
3.210
HIS56
2.980
ALA59
3.531
PHE62
3.242
THR63
3.891
LEU67
3.440
|
|||||
| Ligand Name: 3-Carbamoyl-5-(4-phenylphenyl)benzoic acid | Ligand Info | |||||
| Structure Description | Human dihydroorotate dehydrogenase bound to a novel inhibitor | PDB:2B0M | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
GDERFYAEHL
42 MPTLQGLLDP52 ESAHRLAVRF62 TSLGLLPFQD75 SDMLEVRVLG85 HKFRNPVGIA 95 AGFDKHGEAV105 DGLYKMGFGF115 VEIGSVTPKP125 QEGNPRPRVF135 RLPEDQAVIN 145 RYGFNSHGLS155 VVEHRLRARQ165 QKQAKLTEDG175 LPLGVNLGKN185 KTSVDAAEDY 195 AEGVRVLGPL205 ADYLVVNVSS215 PNTAGLRSLQ225 GKAELRRLLT235 KVLQERDGLR 245 RVHRPAVLVK255 IAPDLTSQDK265 EDIASVVKEL275 GIDGLIVTNT285 TVSRPAGLQG 295 ALRSETGGLS305 GKPLRDLSTQ315 TIREMYALTQ325 GRVPIIGVGG335 VSSGQDALEK 345 IRAGASLVQL355 YTALTFWGPP365 VVGKVKRELE375 ALLKEQGFGG385 VTDAIGADHR 395 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .201 or .2012 or .2013 or :3201;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.535
LEU42
4.574
MET43
3.852
LEU46
3.628
GLN47
2.994
PRO52
3.849
ALA55
3.657
HIS56
2.868
ALA59
3.435
PHE62
4.115
THR63
4.056
LEU67
3.458
|
|||||
| Ligand Name: methyl (2Z)-3-amino-2-[3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanoate | Ligand Info | |||||
| Structure Description | Crystal structure of Human Dihydroorotate Dehydrogenase (DHODH) with 7GF | PDB:5H2Z | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [13] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7GF or .7GF2 or .7GF3 or :37GF;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:55 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:359 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl (2~{z})-2-Cyano-2-[3-(2-Fluorophenyl)-4-Oxidanylidene-1,3-Thiazolidin-2-Ylidene]ethanoate | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH with 18F | PDB:5H73 | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [14] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7L7 or .7L72 or .7L73 or :37L7;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:111 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl (2z)-(3-{4-[(4-Tert-Butylphenyl)carbamoyl]phenyl}-4-Oxo-1,3-Thiazolidin-2-Ylidene)(Cyano)acetate | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 18L compound | PDB:5HIN | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [15] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1KL or .1KL2 or .1KL3 or :31KL;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:357 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.388
LEU42
4.090
MET43
3.734
LEU46
3.633
GLN47
4.825
PRO52
4.160
ALA55
3.923
HIS56
3.822
LEU58
3.568
ALA59
3.415
PHE62
3.478
THR63
4.324
LEU67
3.220
|
|||||
| Ligand Name: Methyl (2z)-Cyano[3-(2-Fluoro-4-Methoxyphenyl)-4-Oxo-1,3-Thiazolidin-2-Ylidene]acetate | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with compound 18T | PDB:5HQE | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [16] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .64B or .64B2 or .64B3 or :364B;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:55 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate | Ligand Info | |||||
| Structure Description | Structure of human dihydroorotate dehydrogenase in complex with 275-10-COOMe | PDB:5ZF4 | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [17] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9BL or .9BL2 or .9BL3 or :39BL;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:360 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
4.025
LEU42
4.356
MET43
3.610
LEU46
3.694
GLN47
2.828
LEU50
4.171
PRO52
3.554
ALA55
3.507
HIS56
3.316
LEU58
4.055
ALA59
3.290
PHE62
3.670
|
|||||
| Ligand Name: 2,6-Dioxo-5-[2-(4-phenylphenyl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | Ligand Info | |||||
| Structure Description | Structure of Human dihydroorotate dehydrogenase in complex with mii-4-097 | PDB:3W7R | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [18] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 RARFQDSDML79 EVRVLGHKFR 89 NPVGIAAGFD99 KHGEAVDGLY109 KMGFGFVEIG119 SVTPKPQEGN129 PRPRVFRLPE 139 DQAVINRYGF149 NSHGLSVVEH159 RLRARQQKQA169 KLTEDGLPLG179 VNLGKNKTSV 189 DAAEDYAEGV199 RVLGPLADYL209 VVNVSSPNTA219 GLRSLQGKAE229 LRRLLTKVLQ 239 ERDGLRRVHR249 PAVLVKIAPD259 LTSQDKEDIA269 SVVKELGIDG279 LIVTNTTVSR 289 PAGLQGALRS299 ETGGLSGKPL309 RDLSTQTIRE319 MYALTQGRVP329 IIGVGGVSSG 339 QDALEKIRAG349 ASLVQLYTAL359 TFWGPPVVGK369 VKRELEALLK379 EQGFGGVTDA 389 IGADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W7A or .W7A2 or .W7A3 or :3W7A;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.925
LEU42
4.890
MET43
3.595
LEU46
3.806
GLN47
4.269
PRO52
3.339
ALA55
3.457
HIS56
3.088
ALA59
3.406
PHE62
3.949
THR63
3.724
LEU67
3.309
|
|||||
| Ligand Name: [(2S,3E,7E)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl] acetate | Ligand Info | |||||
| Structure Description | Structure of human dihydroorotate dehydrogenase in complex with 277-11-OAc | PDB:5ZF8 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [17] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9BO or .9BO2 or .9BO3 or :39BO;style chemicals stick;color identity;select .A:38 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
4.467
MET43
3.704
LEU46
3.650
GLN47
2.821
LEU50
4.268
PRO52
3.465
ALA55
3.572
HIS56
3.263
LEU58
4.144
ALA59
3.231
PHE62
4.017
THR63
3.731
|
|||||
| Ligand Name: [(2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dienyl] 2-methylpropanoate | Ligand Info | |||||
| Structure Description | Structure of human dihydroorotate dehydrogenase in complex with 287-12-OCOiPr | PDB:5ZFA | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [17] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9BU or .9BU2 or .9BU3 or :39BU;style chemicals stick;color identity;select .A:38 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
4.948
MET43
3.634
LEU46
3.729
GLN47
2.863
LEU50
3.943
PRO52
3.476
ALA55
3.510
HIS56
3.284
LEU58
3.962
ALA59
3.321
PHE62
3.887
|
|||||
| Ligand Name: 2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylhydrazinylidene]methyl]benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with S416 | PDB:6M2B | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [19] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EZO or .EZO2 or .EZO3 or :3EZO;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.971
LEU42
4.834
MET43
3.327
LEU46
4.159
GLN47
4.090
PRO52
3.648
ALA55
3.338
HIS56
3.430
ALA59
3.346
PHE62
3.892
THR63
3.437
LEU67
3.302
|
|||||
| Ligand Name: Ilicicolin A | Ligand Info | |||||
| Structure Description | Structure of human dihydroorotate dehydrogenase in complex with 280-12 | PDB:5ZF9 | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [17] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9BR or .9BR2 or .9BR3 or :39BR;style chemicals stick;color identity;select .A:38 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
4.559
MET43
3.569
LEU46
3.728
GLN47
2.837
LEU50
4.095
PRO52
3.458
ALA55
3.495
HIS56
3.283
LEU58
4.148
ALA59
3.332
PHE62
3.688
|
|||||
| Ligand Name: 3-Chloro-4,6-Dihydroxy-5-[(2e,6e,8s)-8-Hydroxy-3,7-Dimethylnona-2,6-Dien-1-Yl]-2-Methylbenzaldehyde | Ligand Info | |||||
| Structure Description | Structure of human dihydroorotate dehydrogenase in complex with 277-9-OH | PDB:5ZF7 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [17] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CHW or .CHW2 or .CHW3 or :3CHW;style chemicals stick;color identity;select .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET43
3.372
LEU46
3.775
GLN47
2.940
LEU50
4.013
PRO52
3.299
ALA55
3.442
HIS56
3.156
LEU58
4.639
ALA59
3.370
PHE62
3.987
THR63
3.509
LEU67
4.393
|
|||||
| Ligand Name: Methyl (2z)-Cyano[3-(3-Fluoro-4'-Methoxybiphenyl-4-Yl)-4-Oxo-1,3-Thiazolidin-2-Ylidene]acetate | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with No.33 compound | PDB:4YLW | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [20] |
| 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 DHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .52Y or .52Y2 or .52Y3 or :352Y;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:55 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:94 or .A:98 or .A:111 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Oxidanyl-~{n}-[2,3,5,6-Tetrakis(Fluoranyl)-4-Phenyl-Phenyl]-1,2,5-Thiadiazole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds | PDB:5MVC | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [21] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPFQ74 DSDMLEVRVL84 GHKFRNPVGI 94 AAGFDKHGEA104 VDGLYKMGFG114 FVEIGSVTPK124 PQEGNPRPRV134 FRLPEDQAVI 144 NRYGFNSHGL154 SVVEHRLRAR164 QQKQAKLTED174 GLPLGVNLGK184 NKTSVDAAED 194 YAEGVRVLGP204 LADYLVVNVS214 SPKAELRRLL234 TKVLQERDGL244 RRVHRPAVLV 254 KIAPDLTSQD264 KEDIASVVKE274 LGIDGLIVTN284 TTVSRPAGLQ294 GALRSETGGL 304 SGKPLRDLST314 QTIREMYALT324 QGRVPIIGVG334 GVSSGQDALE344 KIRAGASLVQ 354 LYTALTFWGP364 PVVGKVKREL374 EALLKEQGFG384 GVTDAIGADH394 RR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y9B or .Y9B2 or .Y9B3 or :3Y9B;style chemicals stick;color identity;select .A:38 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.975
MET43
3.607
LEU46
3.299
GLN47
2.850
PRO52
3.539
ALA55
3.401
HIS56
3.394
LEU58
4.816
ALA59
3.464
PHE62
3.775
THR63
3.888
|
|||||
| Ligand Name: 5-[Methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with amino-benzoic acid inhibitor 715 at 1.85A resolution | PDB:3KVL | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [5] |
| PDB Sequence |
FYAEHLMPTL
46 QGLLDPESAH56 RLAVRFTSLG66 LLPRARFQDS76 DMLEVRVLGH86 KFRNPVGIAA 96 GFDKHGEAVD106 GLYKMGFGFV116 EIGSVTPKPQ126 EGNPRPRVFR136 LPEDQAVINR 146 YGFNSHGLSV156 VEHRLRARQQ166 KQAKLTEDGL176 PLGVNLGKNK186 TSVDAAEDYA 196 EGVRVLGPLA206 DYLVVNVSSP216 NTAGLRSLQG226 KAELRRLLTK236 VLQERDGLRR 246 VHRPAVLVKI256 APDLTSQDKE266 DIASVVKELG276 IDGLIVTNTT286 VSRPAGLQGA 296 LRSETGGLSG306 KPLRDLSTQT316 IREMYALTQG326 RVPIIGVGGV336 SSGQDALEKI 346 RAGASLVQLY356 TALTFWGPPV366 VGKVKRELEA376 LLKEQGFGGV386 TDAIGADHR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7Z5 or .7Z52 or .7Z53 or :37Z5;style chemicals stick;color identity;select .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET43
3.589
LEU46
3.216
GLN47
3.117
PRO52
3.789
ALA55
3.661
HIS56
3.157
ALA59
3.246
PHE62
4.606
THR63
3.015
LEU68
3.541
PHE98
4.215
|
|||||
| Ligand Name: Methyl (2z)-Cyano[3-(3-Fluorobiphenyl-4-Yl)-4-Oxo-1,3-Thiazolidin-2-Ylidene]acetate | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 18X at 1.86 A resolution | PDB:4ZL1 | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [22] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .18X or .18X2 or .18X3 or :318X;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(3,5-Difluoro-3'-Methoxybiphenyl-4-Yl)-3-(1,3-Thiazol-5-Yl)urea | Ligand Info | |||||
| Structure Description | Crystal structure of Human Dihydroorotate Dehydrogenase (DHODH) with DH03A338 | PDB:4ZMG | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [23] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4R5 or .4R52 or .4R53 or :34R5;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.410
LEU42
4.191
MET43
3.567
LEU46
4.107
PRO52
3.629
ALA55
3.614
HIS56
3.294
ALA59
3.430
PHE62
4.044
THR63
3.554
LEU67
3.346
LEU68
3.379
|
|||||
| Ligand Name: 6-Bromo-2-{4-[(2r)-Butan-2-Yl]phenyl}-3-Methylquinoline-4-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with brequinar analogue | PDB:4JTU | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [24] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JTU or .JTU2 or .JTU3 or :3JTU;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:51 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
4.006
LEU42
4.947
MET43
3.528
LEU46
4.034
GLN47
2.977
LEU50
4.793
ASP51
4.624
PRO52
3.630
ALA55
3.025
HIS56
3.393
LEU58
4.730
ALA59
3.501
PHE62
4.038
|
|||||
| Ligand Name: Ferulenol | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH in complex with ferulenol | PDB:6IDJ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [25] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 RARFQDSDML79 EVRVLGHKFR 89 NPVGIAAGFD99 KHGEAVDGLY109 KMGFGFVEIG119 SVTPKPQEGN129 PRPRVFRLPE 139 DQAVINRYGF149 NSHGLSVVEH159 RLRARQQKQA169 KLTEDGLPLG179 VNLGKNKTSV 189 DAAEDYAEGV199 RVLGPLADYL209 VVNVSSPNTA219 GLRSLQGKAE229 LRRLLTKVLQ 239 ERDGLRRVHR249 PAVLVKIAPD259 LTSQDKEDIA269 SVVKELGIDG279 LIVTNTTVSR 289 PAGLQGALRS299 ETGGLSGKPL309 RDLSTQTIRE319 MYALTQGRVP329 IIGVGGVSSG 339 QDALEKIRAG349 ASLVQLYTAL359 TFWGPPVVGK369 VKRELEALLK379 EQGFGGVTDA 389 IGADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9AU or .9AU2 or .9AU3 or :39AU;style chemicals stick;color identity;select .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET43
3.374
LEU46
3.533
GLN47
3.142
LEU50
4.537
PRO52
3.399
ALA55
3.054
HIS56
3.422
LEU58
4.594
ALA59
3.126
PHE62
4.054
THR63
3.569
|
|||||
| Ligand Name: 2-[(Cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylmethyl)amino]benzoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Dihydroorotate Dehydrogenase (DHODH) with Amino-Benzoic Acid Inhibitor 105 at 1.94A Resolution | PDB:3KVJ | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [5] |
| PDB Sequence |
GDERFYAHLM
43 PTLQGLLDPE53 SAHRLAVRFT63 SLGLLPRARF73 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1X5 or .1X52 or .1X53 or :31X5;style chemicals stick;color identity;select .A:43 or .A:46 or .A:47 or .A:52 or .A:53 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET43
3.322
LEU46
3.575
GLN47
3.365
PRO52
3.664
GLU53
4.913
ALA55
3.721
HIS56
3.546
ALA59
3.168
PHE62
4.796
THR63
2.887
LEU68
3.236
|
|||||
| Ligand Name: 2-Chloro-4-Methyl-N-(Naphthalen-2-Yl)-1,3-Thiazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 057 | PDB:4JS3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [26] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JS3 or .JS32 or .JS33 or :3JS3;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:359 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(2E)-2-{[5-(2-chlorophenyl)furan-2-yl]methylidene}hydrazinyl]benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with amino-benzoic acid inhibitor 951 at 2.00A resolution | PDB:3KVM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .951 or .9512 or .9513 or :3951;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.605
LEU42
4.703
MET43
3.573
LEU46
3.924
GLN47
3.950
PRO52
3.543
ALA55
3.385
HIS56
3.571
ALA59
3.125
PHE62
4.469
THR63
3.021
LEU67
3.933
|
|||||
| Ligand Name: 5-chloro-2,4-dihydroxy-3-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trienyl]-6-methylbenzaldehyde | Ligand Info | |||||
| Structure Description | Structure of human dihydroorotate dehydrogenase in complex with ascofuranone (open-form) | PDB:5ZFB | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [17] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 RARFQDSDML79 EVRVLGHKFR 89 NPVGIAAGFD99 KHGEAVDGLY109 KMGFGFVEIG119 SVTPKPQEGN129 PRPRVFRLPE 139 DQAVINRYGF149 NSHGLSVVEH159 RLRARQQKQA169 KLTEDGLPLG179 VNLGKNKTSV 189 DAAEDYAEGV199 RVLGPLADYL209 VVNVSSPNTA219 GLRSLQGKAE229 LRRLLTKVLQ 239 ERDGLRRVHR249 PAVLVKIAPD259 LTSQDKEDIA269 SVVKELGIDG279 LIVTNTTVSR 289 PAGLQGALRS299 ETGGLSGKPL309 RDLSTQTIRE319 MYALTQGRVP329 IIGVGGVSSG 339 QDALEKIRAG349 ASLVQLYTAL359 TFWGPPVVGK369 VKRELEALLK379 EQGFGGVTDA 389 IGADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9BX or .9BX2 or .9BX3 or :39BX;style chemicals stick;color identity;select .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU42
4.719
MET43
3.643
LEU46
3.330
GLN47
3.291
LEU50
4.501
PRO52
3.194
ALA55
3.441
HIS56
2.735
LEU58
4.706
ALA59
3.225
PHE62
4.172
THR63
4.256
|
|||||
| Ligand Name: 1-[4-Methyl-2-(Naphthalen-2-Ylamino)-1,3-Thiazol-5-Yl]ethanone | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A016 | PDB:4JGD | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [27] |
| 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 DHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4JG or .4JG2 or .4JG3 or :34JG;style chemicals stick;color identity;select .A:43 or .A:46 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{(E)-[2-(4-Phenyl-1,3-Thiazol-2-Yl)hydrazinylidene]methyl}benzaldehyde | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH01B0033 | PDB:4LS0 | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [28] |
| 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 DHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B3B or .B3B2 or .B3B3 or :3B3B;style chemicals stick;color identity;select .A:38 or .A:43 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,4-Dimethyl-N-(Naphthalen-2-Yl)-1,3-Thiazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 066 | PDB:4JTT | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [29] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JTT or .JTT2 or .JTT3 or :3JTT;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:359 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(E)-{2-[4-(2-Chlorophenyl)-1,3-Thiazol-2-Yl]hydrazinylidene}methyl]benzoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A312 | PDB:4LS1 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [30] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3X2 or .3X22 or .3X23 or :33X2;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.605
LEU42
4.579
MET43
3.684
LEU46
4.462
GLN47
4.132
PRO52
3.521
ALA55
3.426
HIS56
3.396
ALA59
3.339
PHE62
4.649
THR63
2.898
LEU67
4.123
|
|||||
| Ligand Name: 4-Methyl-N-(Naphthalen-2-Yl)-1,3-Thiazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 072 | PDB:4JTS | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [31] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JTS or .JTS2 or .JTS3 or :3JTS;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:359 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-fluoro-2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A356 | PDB:4RK8 | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [32] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3RV or .3RV2 or .3RV3 or :33RV;style chemicals stick;color identity;select .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:98 or .A:111 or .A:134 or .A:135 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET43
3.022
LEU46
2.778
GLN47
4.422
PRO52
2.725
ALA55
3.796
HIS56
3.258
ALA59
3.501
PHE62
3.696
THR63
3.278
LEU67
4.159
LEU68
3.828
PHE98
4.213
|
|||||
| Ligand Name: 2-[(E)-{2-[4-(3-Methoxyphenyl)-1,3-Thiazol-2-Yl]hydrazinylidene}methyl]benzoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A313 | PDB:4LS2 | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [33] |
| 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 DHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3XS or .3XS2 or .3XS3 or :33XS;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.453
LEU42
3.763
MET43
3.723
LEU46
4.025
GLN47
3.561
PRO52
3.527
ALA55
3.462
HIS56
3.521
ALA59
3.217
PHE62
3.975
THR63
3.426
|
|||||
| Ligand Name: 2-Chloro-N-[3-(4-{[(2z)-2-Cyano-3-Cyclopropyl-3-Hydroxyprop-2-Enoyl]amino}phenoxy)phenyl]-4-Methyl-1,3-Thiazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A367 | PDB:4RR4 | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [34] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3V1 or .3V12 or .3V13 or :33V1;style chemicals stick;color identity;select .A:38 or .A:43 or .A:46 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
2.672
MET43
3.594
LEU46
3.795
PRO52
3.478
ALA55
3.762
HIS56
3.429
ALA59
3.512
PHE62
3.276
THR63
3.182
LEU67
2.885
LEU68
3.454
PRO69
3.827
|
|||||
| Ligand Name: Ethyl 2-[(3-Chloro-4-Methylphenyl)amino]-4-Phenyl-1,3-Thiazole-5-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A048 | PDB:4RLI | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [35] |
| PDB Sequence |
LQGLLDPESA
55 HRLAVRFTSL65 GLLPRARFQD75 SDMLEVRVLG85 HKFRNPVGIA95 AGFDKHGEAV 105 DGLYKMGFGF115 VEIGSVTPKP125 QEGNPRPRVF135 RLPEDQAVIN145 RYGFNSHGLS 155 VVEHRLRARQ165 QKQAKLTEDG175 LPLGVNLGKN185 KTSVDAAEDY195 AEGVRVLGPL 205 ADYLVVNVSS215 PNTAGLRSLQ225 GKAELRRLLT235 KVLQERDGLR245 RVHRPAVLVK 255 IAPDLTSQDK265 EDIASVVKEL275 GIDGLIVTNT285 TVSRPAGLQG295 ALRSETGGLS 305 GKPLRDLSTQ315 TIREMYALTQ325 GRVPIIGVGG335 VSSGQDALEK345 IRAGASLVQL 355 YTALTFWGPP365 VVGKVKRELE375 ALLKEQGFGG385 VTDAIGADHR395 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3SH or .3SH2 or .3SH3 or :33SH;style chemicals stick;color identity;select .A:46 or .A:47 or .A:52 or .A:53 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3,5-Difluoro-4-(Trifluoromethyl)phenyl]-5-Methyl-2-(Trifluoromethyl)[1,2,4]triazolo[1,5-A]pyrimidin-7-Amine | Ligand Info | |||||
| Structure Description | High resolution crystal structure of human dihydroorotate dehydrogenase bound with DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine) | PDB:4OQV | ||||
| Method | X-ray diffraction | Resolution | 1.23 Å | Mutation | No | [6] |
| PDB Sequence |
DERFYAEHLM
43 PTLQGLLDPE53 SAHRLAVRFT63 SLGLLPRARF73 QDSDMLEVRV83 LGHKFRNPVG 93 IAAGFDKHGE103 AVDGLYKMGF113 GFVEIGSVTP123 KPQEGNPRPR133 VFRLPEDQAV 143 INRYGFNSHG153 LSVVEHRLRA163 RQQKQAKLTE173 DGLPLGVNLG183 KNKTSVDAAE 193 DYAEGVRVLG203 PLADYLVVNV213 SSPGKAELRR232 LLTKVLQERD242 GLRRVHRPAV 252 LVKIAPDLTS262 QDKEDIASVV272 KELGIDGLIV282 TNTTVSRPAG292 LQGALRSETG 302 GLSGKPLRDL312 STQTIREMYA322 LTQGRVPIIG332 VGGVSSGQDA342 LEKIRAGASL 352 VQLYTALTFW362 GPPVVGKVKR372 ELEALLKEQG382 FGGVTDAIGA392 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 .2V6 or .2V62 or .2V63 or :32V6;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:53 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.892
LEU42
4.222
MET43
3.670
LEU46
3.262
GLN47
3.507
PRO52
3.065
GLU53
3.830
ALA55
3.483
HIS56
3.856
LEU58
4.367
ALA59
3.425
PHE62
4.081
THR63
4.769
|
|||||
| Ligand Name: 2-[4-(2-Chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid | Ligand Info | |||||
| Structure Description | Human dihydroorotate dehydrogenase bound to 4-quinoline carboxylic acid inhibitor 43 | PDB:6CJF | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [36] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F54 or .F542 or .F543 or :3F54;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:51 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.448
LEU42
4.339
MET43
3.798
LEU46
3.864
GLN47
3.102
LEU50
4.701
ASP51
4.698
PRO52
3.620
ALA55
3.197
HIS56
3.592
ALA59
3.478
PHE62
3.648
|
|||||
| Ligand Name: 2-([1,1'-Biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid | Ligand Info | |||||
| Structure Description | Human dihydroorotate dehydrogenase bound to napthyridine inhibitor 46 | PDB:6CJG | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [36] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F51 or .F512 or .F513 or :3F51;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:51 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:356 or .A:359 or .A:360 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.764
LEU42
4.515
MET43
3.850
LEU46
4.005
GLN47
3.514
LEU50
4.880
ASP51
4.670
PRO52
3.343
ALA55
3.444
HIS56
3.289
ALA59
3.429
PHE62
3.999
|
|||||
| Ligand Name: 6-Fluoro-2-[2-Methyl-4-Phenoxy-5-(Propan-2-Yl)phenyl]quinoline-4-Carboxylic Acid | Ligand Info | |||||
| Structure Description | High resolution crystal structure of human dihydroorotate dehydrogenase bound with 4-quinoline carboxylic acid analog | PDB:4IGH | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [37] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1EA or .1EA2 or .1EA3 or :31EA;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
2.676
LEU42
4.402
MET43
2.949
LEU46
2.100
GLN47
2.829
LEU50
3.370
PRO52
2.740
ALA55
2.419
HIS56
2.711
LEU58
2.597
ALA59
2.485
PHE62
2.505
THR63
2.216
|
|||||
| Ligand Name: N-Decyl-N,N-dimethyl-3-ammonio-1-propanesulfonate | Ligand Info | |||||
| Structure Description | High resolution crystal structure of human dihydroorotate dehydrogenase bound with 4-quinoline carboxylic acid analog | PDB:4IGH | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [37] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZWI or .ZWI2 or .ZWI3 or :3ZWI;style chemicals stick;color identity;select .A:83 or .A:84 or .A:86 or .A:88 or .A:172 or .A:177 or .A:206 or .A:207 or .A:208 or .A:246 or .A:247 or .A:248 or .A:249 or .A:250 or .A:251 or .A:253 or .A:278 or .A:279 or .A:280 or .A:329 or .A:331 or .A:352; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide | Ligand Info | |||||
| Structure Description | DHODH IN COMPLEX WITH LIGAND 13 | PDB:7K2U | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [38] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VU7 or .VU72 or .VU73 or :3VU7;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:51 or .A:52 or .A:55 or .A:56 or .A:59 or .A:60 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:361 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.828
LEU42
4.604
MET43
3.603
LEU46
3.755
GLN47
2.844
ASP51
4.888
PRO52
3.429
ALA55
3.657
HIS56
3.395
ALA59
3.311
VAL60
4.965
PHE62
4.080
THR63
2.955
LEU67
3.505
|
|||||
| Ligand Name: (6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | DHODH IN COMPLEX WITH LIGAND 11 | PDB:8DHF | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [39] |
| PDB Sequence |
ATGDERFYAE
40 HLMPTLQGLL50 DPESAHRLAV60 RFTSLGLLPQ74 DSDMLEVRVL84 GHKFRNPVGI 94 AAGFDKHGEA104 VDGLYKMGFG114 FVEIGSVTPK124 PQEGNPRPRV134 FRLPEDQAVI 144 NRYGFNSHGL154 SVVEHRLRAR164 QQKQAKLTED174 GLPLGVNLGK184 NKTSVDAAED 194 YAEGVRVLGP204 LADYLVVNVS214 SPNTGKAELR231 RLLTKVLQER241 DGLRRVHRPA 251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA291 GLQGALRSET 301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD341 ALEKIRAGAS 351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG391 ADHRR |
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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 .T6L or .T6L2 or .T6L3 or :3T6L;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.734
LEU42
4.355
MET43
3.481
LEU46
3.244
GLN47
3.002
LEU50
3.201
PRO52
3.552
ALA55
3.397
HIS56
3.529
LEU58
3.477
ALA59
3.025
PHE62
3.712
THR63
2.986
|
|||||
| Ligand Name: Dhodh-IN-21 | Ligand Info | |||||
| Structure Description | DHODH IN COMPLEX WITH LIGAND 19 | PDB:8DHG | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [39] |
| PDB Sequence |
AMATGDERFY
38 AEHLMPTLQG48 LLDPESAHRL58 AVRFTSLGLL68 PRARFQDSDM78 LEVRVLGHKF 88 RNPVGIAAGF98 DKHGEAVDGL108 YKMGFGFVEI118 GSVTPKPQEG128 NPRPRVFRLP 138 EDQAVINRYG148 FNSHGLSVVE158 HRLRARQQKQ168 AKLTEDGLPL178 GVNLGKNKTS 188 VDAAEDYAEG198 VRVLGPLADY208 LVVNVSSPQG226 KAELRRLLTK236 VLQERDGLRR 246 VHRPAVLVKI256 APDLTSQDKE266 DIASVVKELG276 IDGLIVTNTT286 VSRPAGLQGA 296 LRSETGGLSG306 KPLRDLSTQT316 IREMYALTQG326 RVPIIGVGGV336 SSGQDALEKI 346 RAGASLVQLY356 TALTFWGPPV366 VGKVKRELEA376 LLKEQGFGGV386 TDAIGADHR |
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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 .T78 or .T782 or .T783 or :3T78;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.721
LEU42
4.423
MET43
3.362
LEU46
3.484
GLN47
2.995
LEU50
3.230
PRO52
3.710
ALA55
3.431
HIS56
3.492
LEU58
3.465
ALA59
3.017
PHE62
3.504
THR63
3.141
|
|||||
| Ligand Name: Dhodh-IN-22 | Ligand Info | |||||
| Structure Description | DHODH IN COMPLEX WITH LIGAND 29 | PDB:8DHH | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [39] |
| PDB Sequence |
AMATGDERFY
38 AEHLMPTLQG48 LLDPESAHRL58 AVRFTSLGLL68 PRARFQDSDM78 LEVRVLGHKF 88 RNPVGIAAGF98 DKHGEAVDGL108 YKMGFGFVEI118 GSVTPKPQEG128 NPRPRVFRLP 138 EDQAVINRYG148 FNSHGLSVVE158 HRLRARQQKQ168 AKLTEDGLPL178 GVNLGKNKTS 188 VDAAEDYAEG198 VRVLGPLADY208 LVVNVSSPGK227 AELRRLLTKV237 LQERDGLRRV 247 HRPAVLVKIA257 PDLTSQDKED267 IASVVKELGI277 DGLIVTNTTV287 SRPAGLQGAL 297 RSETGGLSGK307 PLRDLSTQTI317 REMYALTQGR327 VPIIGVGGVS337 SGQDALEKIR 347 AGASLVQLYT357 ALTFWGPPVV367 GKVKRELEAL377 LKEQGFGGVT387 DAIGADHR |
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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 .TMK or .TMK2 or .TMK3 or :3TMK;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:54 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.163
LEU42
3.846
MET43
3.408
LEU46
3.625
GLN47
2.955
LEU50
3.184
PRO52
3.579
SER54
4.925
ALA55
3.262
HIS56
3.376
LEU58
3.456
ALA59
2.978
PHE62
3.599
|
|||||
| Ligand Name: N-{7-Cyano-6-[4-Fluoro-3-({[3-(Trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-Benzothiazol-2-Yl}cyclopropanecarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH with TAK-632 | PDB:6OC1 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [3] |
| PDB Sequence |
TGDERFYAEH
40 LMPTLQGLLD50 PESAHRLAVR60 FTSLGLLPRA70 RFQDSDMLEV80 RVLGHKFRNP 90 VGIAAGFDKH100 GEAVDGLYKM110 GFGFVEIGSV120 TPKPQEGNPR130 PRVFRLPEDQ 140 AVINRYGFNS150 HGLSVVEHRL160 RARQQKQAKL170 TEDGLPLGVN180 LGKNKTSVDA 190 AEDYAEGVRV200 LGPLADYLVV210 NVSSPNTAGL220 RSLQGKAELR230 RLLTKVLQER 240 DGLRRVHRPA250 VLVKIAPDLT260 SQDKEDIASV270 VKELGIDGLI280 VTNTTVSRPA 290 GLQGALRSET300 GGLSGKPLRD310 LSTQTIREMY320 ALTQGRVPII330 GVGGVSSGQD 340 ALEKIRAGAS350 LVQLYTALTF360 WGPPVVGKVK370 RELEALLKEQ380 GFGGVTDAIG 390 ADH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1SU or .1SU2 or .1SU3 or :31SU;style chemicals stick;color identity;select .A:37 or .A:41 or .A:42 or .A:45 or .A:46 or .A:51 or .A:54 or .A:55 or .A:58 or .A:61 or .A:62 or .A:66 or .A:67 or .A:68 or .A:97 or .A:110 or .A:133 or .A:142 or .A:355 or .A:356 or .A:358 or .A:359 or .A:362 or .A:363; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR37
2.729
LEU41
3.512
MET42
3.667
LEU45
4.197
GLN46
3.001
PRO51
3.233
ALA54
3.545
HIS55
3.554
ALA58
3.238
PHE61
3.448
THR62
3.246
LEU66
2.841
|
|||||
| Ligand Name: 1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydro-2H-benzo[G]pteridin-1-ID-10(5H)-YL)-5-O-phosphonato-D-ribitol | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase with ML390 | PDB:5K9C | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [40] |
| PDB Sequence |
ERFYAEHLMP
44 TLQGLLDPES54 AHRLAVRFTS64 LGLLPRARFQ74 DSDMLEVRVL84 GHKFRNPVGI 94 AAGFDKHGEA104 VDGLYKMGFG114 FVEIGSVTPK124 PQEGNPRPRV134 FRLPEDQAVI 144 NRYGFNSHGL154 SVVEHRLRAR164 QQKQAKLTED174 GLPLGVNLGK184 NKTSVDAAED 194 YAEGVRVLGP204 LADYLVVNVS214 SPNTGKAELR231 RLLTKVLQER241 DGLRRVHRPA 251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA291 GLQGALRSET 301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD341 ALEKIRAGAS 351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG391 ADHRR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FNR or .FNR2 or .FNR3 or :3FNR;style chemicals stick;color identity;select .A:56 or .A:95 or .A:96 or .A:97 or .A:100 or .A:117 or .A:119 or .A:120 or .A:134 or .A:143 or .A:145 or .A:147 or .A:149 or .A:181 or .A:212 or .A:255 or .A:283 or .A:284 or .A:285 or .A:305 or .A:306 or .A:309 or .A:333 or .A:334 or .A:335 or .A:336 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:360; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS56
3.609
ALA95
2.005
ALA96
2.114
GLY97
2.422
LYS100
2.044
GLU117
4.881
GLY119
3.690
SER120
2.008
VAL134
3.215
VAL143
2.885
ASN145
2.383
TYR147
2.199
PHE149
3.569
ASN181
2.481
ASN212
2.083
LYS255
1.784
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethoxy)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase with ML390 | PDB:5K9C | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [40] |
| PDB Sequence |
ERFYAEHLMP
44 TLQGLLDPES54 AHRLAVRFTS64 LGLLPRARFQ74 DSDMLEVRVL84 GHKFRNPVGI 94 AAGFDKHGEA104 VDGLYKMGFG114 FVEIGSVTPK124 PQEGNPRPRV134 FRLPEDQAVI 144 NRYGFNSHGL154 SVVEHRLRAR164 QQKQAKLTED174 GLPLGVNLGK184 NKTSVDAAED 194 YAEGVRVLGP204 LADYLVVNVS214 SPNTGKAELR231 RLLTKVLQER241 DGLRRVHRPA 251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA291 GLQGALRSET 301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD341 ALEKIRAGAS 351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG391 ADHRR |
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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 .MLJ or .MLJ2 or .MLJ3 or :3MLJ;style chemicals stick;color identity;select .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:53 or .A:55 or .A:56 or .A:58 or .A:59 or .A:60 or .A:62 or .A:98 or .A:134 or .A:135 or .A:136 or .A:138 or .A:142 or .A:143 or .A:145 or .A:147 or .A:356 or .A:357 or .A:360 or .A:361; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET43
2.057
LEU46
2.744
GLN47
2.435
LEU50
2.423
PRO52
2.589
GLU53
4.271
ALA55
3.004
HIS56
2.500
LEU58
2.432
ALA59
2.315
VAL60
4.780
PHE62
2.778
PHE98
2.289
|
|||||
| Ligand Name: 1-methyl-5-(2'-methyl-[1,1'-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid | Ligand Info | |||||
| Structure Description | Quaternary Complex of human dihydroorotate dehydrogenase (DHODH) with flavin mononucleotide (FMN), orotic acid and AG-636 | PDB:6VND | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [41] |
| PDB Sequence |
ATGDERFYAE
39 HLMPTLQGLL49 DPESAHRLAV59 RFTSLGLLPR69 ARFQDSDMLE79 VRVLGHKFRN 89 PVGIAAGFDK99 HGEAVDGLYK109 MGFGFVEIGS119 VTPKPQEGNP129 RPRVFRLPED 139 QAVINRYGFN149 SHGLSVVEHR159 LRARQQKQAK169 LTEDGLPLGV179 NLGKNKTSVD 189 AAEDYAEGVR199 VLGPLADYLV209 VNVSSPNTAG219 LRSLQGKAEL229 RRLLTKVLQE 239 RDGLRRVHRP249 AVLVKIAPDL259 TSQDKEDIAS269 VVKELGIDGL279 IVTNTTVSRP 289 AGLQGALRSE299 TGGLSGKPLR309 DLSTQTIREM319 YALTQGRVPI329 IGVGGVSSGQ 339 DALEKIRAGA349 SLVQLYTALT359 FWGPPVVGKV369 KRELEALLKE379 QGFGGVTDAI 389 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 .R4P or .R4P2 or .R4P3 or :3R4P;style chemicals stick;color identity;select .A:37 or .A:41 or .A:42 or .A:45 or .A:46 or .A:51 or .A:54 or .A:55 or .A:58 or .A:61 or .A:62 or .A:66 or .A:67 or .A:68 or .A:97 or .A:110 or .A:133 or .A:135 or .A:142 or .A:355 or .A:358 or .A:359 or .A:362 or .A:363; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR37
3.996
LEU41
3.604
MET42
3.664
LEU45
3.745
GLN46
2.964
PRO51
3.534
ALA54
3.508
HIS55
3.447
ALA58
3.431
PHE61
4.026
THR62
3.908
LEU66
3.287
|
|||||
| Ligand Name: 2-{[(2,5-Dichlorophenyl)methyl]sulfanyl}-5-Ethyl-[1,2,4]triazolo[1,5-A]pyrimidin-7-Ol | Ligand Info | |||||
| Structure Description | Structure of Human Dihydroorotate Dehydrogenase with a Bound Inhibitor | PDB:3ZWT | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [42] |
| PDB Sequence |
HLMPTLQGLL
50 DPESAHRLAV60 RFTSLGLLRF73 QDSDMLEVRV83 LGHKFRNPVG93 IAAGFDKHGE 103 AVDGLYKMGF113 GFVEIGSVTP123 KPQEGNPRPR133 VFRLPEDQAV143 INRYGFNSHG 153 LSVVEHRLRA163 RQQKQAKLTE173 DGLPLGVNLG183 KNKTSVDAAE193 DYAEGVRVLG 203 PLADYLVVNV213 SSPNTAGLRS223 LQGKAELRRL233 LTKVLQERDG243 LRRVHRPAVL 253 VKIAPDLTSQ263 DKEDIASVVK273 ELGIDGLIVT283 NTTVSRPAGL293 QGALRSETGG 303 LSGKPLRDLS313 TQTIREMYAL323 TQGRVPIIGV333 GGVSSGQDAL343 EKIRAGASLV 353 QLYTALTFWG363 PPVVGKVKRE373 LEALLKEQGF383 GGVTDAIGAD393 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 .KFZ or .KFZ2 or .KFZ3 or :3KFZ;style chemicals stick;color identity;select .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET43
3.646
LEU46
4.157
GLN47
2.649
PRO52
3.328
ALA55
3.341
HIS56
3.420
LEU58
4.518
ALA59
3.471
PHE62
4.231
THR63
4.150
LEU68
4.661
|
|||||
| Ligand Name: 2-[(2,5-Dichlorobenzyl)sulfanyl]-5-Methyl[1,2,4]triazolo[1,5-A]pyrimidin-7-Ol | Ligand Info | |||||
| Structure Description | Structure of Human Dihydroorotate Dehydrogenase with a Bound Inhibitor | PDB:3ZWS | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [42] |
| PDB Sequence |
HLMPTLQGLL
50 DPESAHRLAV60 RFTSLGLLAR72 FQDSDMLEVR82 VLGHKFRNPV92 GIAAGFDKHG 102 EAVDGLYKMG112 FGFVEIGSVT122 PKPQEGNPRP132 RVFRLPEDQA142 VINRYGFNSH 152 GLSVVEHRLR162 ARQQKQAKLT172 EDGLPLGVNL182 GKNKTSVDAA192 EDYAEGVRVL 202 GPLADYLVVN212 VSSPNTAGLR222 SLQGKAELRR232 LLTKVLQERD242 GLRRVHRPAV 252 LVKIAPDLTS262 QDKEDIASVV272 KELGIDGLIV282 TNTTVSRPAG292 LQGALRSETG 302 GLSGKPLRDL312 STQTIREMYA322 LTQGRVPIIG332 VGGVSSGQDA342 LEKIRAGASL 352 VQLYTALTFW362 GPPVVGKVKR372 ELEALLKEQG382 FGGVTDAIGA392 DHRR |
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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 .AVQ or .AVQ2 or .AVQ3 or :3AVQ;style chemicals stick;color identity;select .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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MET43
3.776
LEU46
4.216
GLN47
2.707
PRO52
3.219
ALA55
3.438
HIS56
3.378
LEU58
4.346
ALA59
3.424
PHE62
4.184
THR63
4.325
LEU68
4.834
|
|||||
| Ligand Name: Brequinar analog | Ligand Info | |||||
| Structure Description | HUMAN DIHYDROOROTATE DEHYDROGENASE COMPLEXED WITH BREQUINAR ANALOG | PDB:1D3G | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 FQDSDMLEVR82 VLGHKFRNPV 92 GIAAGFDKHG102 EAVDGLYKMG112 FGFVEIGSVT122 PKPQEGNPRP132 RVFRLPEDQA 142 VINRYGFNSH152 GLSVVEHRLR162 ARQQKQAKLT172 EDGLPLGVNL182 GKNKTSVDAA 192 EDYAEGVRVL202 GPLADYLVVN212 VSSPNTAGLG226 KAELRRLLTK236 VLQERDGLRR 246 VHRPAVLVKI256 APDLTSQDKE266 DIASVVKELG276 IDGLIVTNTT286 VSRPAGLQGA 296 LRSETGGLSG306 KPLRDLSTQT316 IREMYALTQG326 RVPIIGVGGV336 SSGQDALEKI 346 RAGASLVQLY356 TALTFWGPPV366 VGKVKRELEA376 LLKEQGFGGV386 TDAIGADHRR 396
|
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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 .BRE or .BRE2 or .BRE3 or :3BRE;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:51 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
4.041
LEU42
4.916
MET43
3.724
LEU46
3.578
GLN47
3.072
LEU50
4.716
ASP51
4.459
PRO52
3.402
ALA55
3.152
HIS56
3.469
ALA59
3.548
PHE62
4.077
THR63
3.747
|
|||||
| Ligand Name: L-Dihydroorotic acid | Ligand Info | |||||
| Structure Description | HUMAN DIHYDROOROTATE DEHYDROGENASE IN COMPLEX WITH NOVEL INHIBITOR | PDB:6ET4 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [43] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 RARFQDSDML79 EVRVLGHKFR 89 NPVGIAAGFD99 KHGEAVDGLY109 KMGFGFVEIG119 SVTPKPQEGN129 PRPRVFRLPE 139 DQAVINRYGF149 NSHGLSVVEH159 RLRARQQKQA169 KLTEDGLPLG179 VNLGKNKTSV 189 DAAEDYAEGV199 RVLGPLADYL209 VVNVSSPNTA219 GLRSLQGKAE229 LRRLLTKVLQ 239 ERDGLRRVHR249 PAVLVKIAPD259 LTSQDKEDIA269 SVVKELGIDG279 LIVTNTTVSR 289 PAGLQGALRS299 ETGGLSGKPL309 RDLSTQTIRE319 MYALTQGRVP329 IIGVGGVSSG 339 QDALEKIRAG349 ASLVQLYTAL359 TFWGPPVVGK369 VKRELEALLK379 EQGFGGVTDA 389 IGADHRR
|
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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 .DOR or .DOR2 or .DOR3 or :3DOR;style chemicals stick;color identity;select .A:100 or .A:120 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:212 or .A:214 or .A:215 or .A:216 or .A:217 or .A:284 or .A:285 or .A:303; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-carboxamide | Ligand Info | |||||
| Structure Description | HUMAN DIHYDROOROTATE DEHYDROGENASE IN COMPLEX WITH NOVEL INHIBITOR | PDB:6ET4 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [43] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 RARFQDSDML79 EVRVLGHKFR 89 NPVGIAAGFD99 KHGEAVDGLY109 KMGFGFVEIG119 SVTPKPQEGN129 PRPRVFRLPE 139 DQAVINRYGF149 NSHGLSVVEH159 RLRARQQKQA169 KLTEDGLPLG179 VNLGKNKTSV 189 DAAEDYAEGV199 RVLGPLADYL209 VVNVSSPNTA219 GLRSLQGKAE229 LRRLLTKVLQ 239 ERDGLRRVHR249 PAVLVKIAPD259 LTSQDKEDIA269 SVVKELGIDG279 LIVTNTTVSR 289 PAGLQGALRS299 ETGGLSGKPL309 RDLSTQTIRE319 MYALTQGRVP329 IIGVGGVSSG 339 QDALEKIRAG349 ASLVQLYTAL359 TFWGPPVVGK369 VKRELEALLK379 EQGFGGVTDA 389 IGADHRR
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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 .SDV or .SDV2 or .SDV3 or :3SDV;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.660
LEU42
4.613
MET43
3.569
LEU46
4.073
LEU50
4.668
PRO52
3.711
ALA55
3.536
HIS56
3.455
LEU58
4.654
ALA59
3.673
PHE62
3.742
THR63
3.527
LEU67
3.211
|
|||||
| Ligand Name: (2z)-2-Cyano-N-(2,2'-Dichlorobiphenyl-4-Yl)-3-Hydroxybut-2-Enamide | Ligand Info | |||||
| Structure Description | Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 2 | PDB:3FJ6 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [7] |
| PDB Sequence |
GDERFYAEHL
42 MPTLQGLLDP52 ESAHRLAVRF62 TSLGLLPFQD75 SDMLEVRVLG85 HKFRNPVGIA 95 AGFDKHGEAV105 DGLYKMGFGF115 VEIGSVTPKP125 QEGNPRPRVF135 RLPEDQAVIN 145 RYGFNSHGLS155 VVEHRLRARQ165 QKQAKLTEDG175 LPLGVNLGKN185 KTSVDAAEDY 195 AEGVRVLGPL205 ADYLVVNVSS215 PNTAGLRSLQ225 GKAELRRLLT235 KVLQERDGLR 245 RVHRPAVLVK255 IAPDLTSQDK265 EDIASVVKEL275 GIDGLIVTNT285 TVSRPAGLQG 295 ALRSETGGLS305 GKPLRDLSTQ315 TIREMYALTQ325 GRVPIIGVGG335 VSSGQDALEK 345 IRAGASLVQL355 YTALTFWGPP365 VVGKVKRELE375 ALLKEQGFGG385 VTDAIGADHR 395 R
|
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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 .CIH or .CIH2 or .CIH3 or :3CIH;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:136 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.618
LEU42
3.937
MET43
3.414
LEU46
3.556
PRO52
3.509
ALA55
3.619
HIS56
3.528
ALA59
3.501
PHE62
3.758
THR63
3.598
LEU67
3.378
|
|||||
| Ligand Name: (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide | Ligand Info | |||||
| Structure Description | Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 5 | PDB:3G0X | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [7] |
| PDB Sequence |
DERFYAEHLM
43 PTLQGLLDPE53 SAHRLAVRFT63 SLGLLPFQDS76 DMLEVRVLGH86 KFRNPVGIAA 96 GFDKHGEAVD106 GLYKMGFGFV116 EIGSVTPKPQ126 EGNPRPRVFR136 LPEDQAVINR 146 YGFNSHGLSV156 VEHRLRARQQ166 KQAKLTEDGL176 PLGVNLGKNK186 TSVDAAEDYA 196 EGVRVLGPLA206 DYLVVNVSSP216 NTAGLRSLQG226 KAELRRLLTK236 VLQERDGLRR 246 VHRPAVLVKI256 APDLTSQDKE266 DIASVVKELG276 IDGLIVTNTT286 VSRPAGLQGA 296 LRSETGGLSG306 KPLRDLSTQT316 IREMYALTQG326 RVPIIGVGGV336 SSGQDALEKI 346 RAGASLVQLY356 TALTFWGPPV366 VGKVKRELEA376 LLKEQGFGGV386 TDAIGADHRR 396
|
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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 .MD7 or .MD72 or .MD73 or :3MD7;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
4.050
LEU42
4.837
MET43
3.644
LEU46
3.625
GLN47
4.359
PRO52
3.343
ALA55
3.934
HIS56
3.377
ALA59
3.280
PHE62
4.563
THR63
3.620
LEU67
4.096
|
|||||
| Ligand Name: Tenovin-6 | Ligand Info | |||||
| Structure Description | HUMAN DIHYDROOROTATE DEHYDROGENASE IN COMPLEX WITH CLASS III HISTONE DEACETYLASE INHIBITOR | PDB:6GK0 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [44] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F1W or .F1W2 or .F1W3 or :3F1W;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.450
LEU42
3.574
MET43
3.380
LEU46
3.258
GLN47
3.319
PRO52
3.597
ALA55
3.998
HIS56
3.387
ALA59
3.557
PHE62
4.047
THR63
4.159
LEU67
3.289
|
|||||
| Ligand Name: (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide | Ligand Info | |||||
| Structure Description | Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 3 | PDB:3FJL | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [7] |
| PDB Sequence |
GDERFYAEHL
42 MPTLQGLLDP52 ESAHRLAVRF62 TSLGLLPFQD75 SDMLEVRVLG85 HKFRNPVGIA 95 AGFDKHGEAV105 DGLYKMGFGF115 VEIGSVTPKP125 QEGNPRPRVF135 RLPEDQAVIN 145 RYGFNSHGLS155 VVEHRLRARQ165 QKQAKLTEDG175 LPLGVNLGKN185 KTSVDAAEDY 195 AEGVRVLGPL205 ADYLVVNVSS215 PNTAGLRSLQ225 GKAELRRLLT235 KVLQERDGLR 245 RVHRPAVLVK255 IAPDLTSQDK265 EDIASVVKEL275 GIDGLIVTNT285 TVSRPAGLQG 295 ALRSETGGLS305 GKPLRDLSTQ315 TIREMYALTQ325 GRVPIIGVGG335 VSSGQDALEK 345 IRAGASLVQL355 YTALTFWGPP365 VVGKVKRELE375 ALLKEQGFGG385 VTDAIGADHR 395 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CJH or .CJH2 or .CJH3 or :3CJH;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.335
LEU42
3.801
MET43
3.740
LEU46
3.554
GLN47
4.709
PRO52
3.252
ALA55
3.946
HIS56
3.325
ALA59
3.339
PHE62
3.235
THR63
3.665
LEU68
3.673
|
|||||
| Ligand Name: (2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide | Ligand Info | |||||
| Structure Description | Human dihydroorotate dehydrogenase in complex with a leflunomide derivative inhibitor 4 | PDB:3G0U | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [7] |
| PDB Sequence |
GDERFYAEHL
42 MPTLQGLLDP52 ESAHRLAVRF62 TSLGLLPFQD75 SDMLEVRVLG85 HKFRNPVGIA 95 AGFDKHGEAV105 DGLYKMGFGF115 VEIGSVTPKP125 QEGNPRPRVF135 RLPEDQAVIN 145 RYGFNSHGLS155 VVEHRLRARQ165 QKQAKLTEDG175 LPLGVNLGKN185 KTSVDAAEDY 195 AEGVRVLGPL205 ADYLVVNVSS215 PNTAGLRSLQ225 GKAELRRLLT235 KVLQERDGLR 245 RVHRPAVLVK255 IAPDLTSQDK265 EDIASVVKEL275 GIDGLIVTNT285 TVSRPAGLQG 295 ALRSETGGLS305 GKPLRDLSTQ315 TIREMYALTQ325 GRVPIIGVGG335 VSSGQDALEK 345 IRAGASLVQL355 YTALTFWGPP365 VVGKVKRELE375 ALLKEQGFGG385 VTDAIGADHR 395 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MDY or .MDY2 or .MDY3 or :3MDY;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.689
LEU42
3.913
MET43
3.324
LEU46
3.850
GLN47
4.657
PRO52
3.300
ALA55
3.701
HIS56
3.362
ALA59
3.451
PHE62
4.008
THR63
2.903
|
|||||
| Ligand Name: 5-Methoxy-2-[(4-Phenoxyphenyl)amino]benzoic Acid | Ligand Info | |||||
| Structure Description | The structures of apo- and inhibitor bound human dihydroorotate dehydrogenase reveal conformational flexibility within the inhibitor binding site | PDB:2PRL | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [45] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 RARFQDSDML79 EVRVLGHKFR 89 NPVGIAAGFD99 KHGEAVDGLY109 KMGFGFVEIG119 SVTPKPQEGN129 PRPRVFRLPE 139 DQAVINRYGF149 NSHGLSVVEH159 RLRARQQKQA169 KLTEDGLPLG179 VNLGKNKTSV 189 DAAEDYAEGV199 RVLGPLADYL209 VVNVSSPNTA219 GLRSLQGKAE229 LRRLLTKVLQ 239 ERDGLRRVHR249 PAVLVKIAPD259 LTSQDKEDIA269 SVVKELGIDG279 LIVTNTTVSR 289 PAGLQGALRS299 ETGGLSGKPL309 RDLSTQTIRE319 MYALTQGRVP329 IIGVGGVSSG 339 QDALEKIRAG349 ASLVQLYTAL359 TFWGPPVVGK369 VKRELEALLK379 EQGFGGVTDA 389 IGADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R2C or .R2C2 or .R2C3 or :3R2C;style chemicals stick;color identity;select .A:31 or .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:67 or .A:68 or .A:69 or .A:98 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA31
4.278
TYR38
2.925
LEU42
3.486
MET43
3.522
LEU46
3.601
GLN47
3.178
PRO52
3.412
ALA55
3.277
HIS56
3.357
ALA59
3.512
PHE62
3.988
LEU67
3.511
|
|||||
| Ligand Name: 2-({[3-Fluoro-3'-(trifluoromethoxy)biphenyl-4-YL]amino}carbonyl)cyclopent-1-ene-1-carboxylic acid | Ligand Info | |||||
| Structure Description | Dual binding mode of a novel series of DHODH inhibitors | PDB:2BXV | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [10] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 FQDSDMLEVR82 VLGHKFRNPV 92 GIAAGFDKHG102 EAVDGLYKMG112 FGFVEIGSVT122 PKPQEGNPRP132 RVFRLPEDQA 142 VINRYGFNSH152 GLSVVEHRLR162 ARQQKQAKLT172 EDGLPLGVNL182 GKNKTSVDAA 192 EDYAEGVRVL202 GPLADYLVVN212 VSSPNTAGLG226 KAELRRLLTK236 VLQERDGLRR 246 VHRPAVLVKI256 APDLTSQDKE266 DIASVVKELG276 IDGLIVTNTT286 VSRPAGLQGA 296 LRSETGGLSG306 KPLRDLSTQT316 IREMYALTQG326 RVPIIGVGGV336 SSGQDALEKI 346 RAGASLVQLY356 TALTFWGPPV366 VGKVKRELEA376 LLKEQGFGGV386 TDAIGADHRR 396
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3FT or .3FT2 or .3FT3 or :33FT;style chemicals stick;color identity;select .A:30 or .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
MET30
3.897
TYR38
3.203
LEU42
3.117
MET43
3.858
LEU46
3.614
GLN47
2.668
PRO52
3.860
ALA55
3.817
HIS56
3.153
ALA59
3.426
PHE62
3.283
THR63
3.752
|
|||||
| Ligand Name: 6-Chloro-2-(2'-Fluorobiphenyl-4-Yl)-3-Methylquinoline-4-Carboxylic Acid | Ligand Info | |||||
| Structure Description | The structures of apo- and inhibitor bound human dihydroorotate dehydrogenase reveal conformational flexibility within the inhibitor binding site | PDB:2PRH | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [45] |
| PDB Sequence |
MATGDERFYA
39 EHLMPTLQGL49 LDPESAHRLA59 VRFTSLGLLP69 RARFQDSDML79 EVRVLGHKFR 89 NPVGIAAGFD99 KHGEAVDGLY109 KMGFGFVEIG119 SVTPKPQEGN129 PRPRVFRLPE 139 DQAVINRYGF149 NSHGLSVVEH159 RLRARQQKQA169 KLTEDGLPLG179 VNLGKNKTSV 189 DAAEDYAEGV199 RVLGPLADYL209 VVNVSSPGKA228 ELRRLLTKVL238 QERDGLRRVH 248 RPAVLVKIAP258 DLTSQDKEDI268 ASVVKELGID278 GLIVTNTTVS288 RPAGLQGALR 298 SETGGLSGKP308 LRDLSTQTIR318 EMYALTQGRV328 PIIGVGGVSS338 GQDALEKIRA 348 GASLVQLYTA358 LTFWGPPVVG368 KVKRELEALL378 KEQGFGGVTD388 AIGADHRR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .238 or .2382 or .2383 or :3238;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:51 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.665
LEU42
3.722
MET43
3.651
LEU46
3.837
GLN47
2.943
LEU50
4.730
ASP51
4.434
PRO52
3.492
ALA55
3.157
HIS56
3.443
ALA59
3.535
PHE62
4.000
THR63
3.579
LEU67
3.226
|
|||||
| Ligand Name: (6R)-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH in complex with inhibitor 1289 | PDB:6J3B | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [8] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B5O or .B5O2 or .B5O3 or :3B5O;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:53 or .A:55 or .A:56 or .A:58 or .A:59 or .A:60 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:357 or .A:359 or .A:360 or .A:361 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
2.278
LEU42
3.542
MET43
2.610
LEU46
2.103
GLN47
2.740
LEU50
4.798
PRO52
2.353
GLU53
4.189
ALA55
2.697
HIS56
1.832
LEU58
3.936
ALA59
2.477
VAL60
4.842
PHE62
2.231
THR63
2.357
LEU67
2.841
|
|||||
| Ligand Name: 3-[3,5-Bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH in complex with inhibitor 1223 | PDB:6JMD | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [46] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BVO or .BVO2 or .BVO3 or :3BVO;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:97 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:145 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
1.905
LEU42
2.794
MET43
2.486
LEU46
2.576
GLN47
2.825
LEU50
4.807
PRO52
2.623
ALA55
2.937
HIS56
2.298
LEU58
2.834
ALA59
2.523
PHE62
2.358
THR63
2.384
LEU67
2.696
LEU68
2.002
|
|||||
| Ligand Name: 3-[3,5-Bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH in complex with inhibitor 1214 | PDB:6LP6 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [46] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B6U or .B6U2 or .B6U3 or :3B6U;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:60 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:97 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:145 or .A:147 or .A:356 or .A:359 or .A:360 or .A:361 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
1.955
LEU42
3.222
MET43
2.635
LEU46
2.702
GLN47
2.883
LEU50
4.457
PRO52
2.532
ALA55
2.748
HIS56
2.791
LEU58
3.557
ALA59
2.544
VAL60
4.893
PHE62
2.879
THR63
2.317
LEU67
2.386
LEU68
2.273
|
|||||
| Ligand Name: 3-[4-[3-(Dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]benzo[f]benzotriazole-4,9-dione | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH in complex with inhibitor 1243 | PDB:6LP8 | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [46] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B6O or .B6O2 or .B6O3 or :3B6O;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:60 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:97 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:145 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
2.261
LEU42
2.103
MET43
2.702
LEU46
2.706
GLN47
2.984
LEU50
4.408
PRO52
2.515
ALA55
2.695
HIS56
2.747
LEU58
3.521
ALA59
2.583
VAL60
4.933
PHE62
2.916
THR63
2.514
LEU67
2.331
|
|||||
| Ligand Name: 3-[3,5-Bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH in complex with inhibitor 0946 | PDB:6JME | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [46] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BVU or .BVU2 or .BVU3 or :3BVU;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:60 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:97 or .A:98 or .A:111 or .A:134 or .A:135 or .A:136 or .A:143 or .A:145 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
2.579
LEU42
3.698
MET43
2.631
LEU46
2.525
GLN47
3.160
LEU50
4.647
PRO52
2.518
ALA55
2.942
HIS56
2.751
LEU58
2.743
ALA59
2.582
VAL60
4.897
PHE62
3.436
THR63
2.522
LEU67
2.375
LEU68
2.027
|
|||||
| Ligand Name: 3-[3,5-Bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH in complex with inhibitor 0944 | PDB:6LP7 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [46] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B6R or .B6R2 or .B6R3 or :3B6R;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:97 or .A:98 or .A:111 or .A:134 or .A:135 or .A:136 or .A:143 or .A:145 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
2.838
LEU42
3.000
MET43
2.549
LEU46
2.431
GLN47
3.065
LEU50
4.579
PRO52
2.461
ALA55
2.773
HIS56
2.435
LEU58
2.690
ALA59
2.563
PHE62
2.050
THR63
2.713
LEU67
2.598
LEU68
2.135
|
|||||
| Ligand Name: (6R)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one | Ligand Info | |||||
| Structure Description | Crystal structure of human DHODH in complex with inhibitor 1291 | PDB:6J3C | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [8] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B5X or .B5X2 or .B5X3 or :3B5X;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:50 or .A:52 or .A:53 or .A:55 or .A:56 or .A:58 or .A:59 or .A:60 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:357 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
2.204
LEU42
2.409
MET43
2.818
LEU46
2.750
GLN47
3.235
LEU50
4.745
PRO52
2.649
GLU53
4.066
ALA55
2.432
HIS56
2.173
LEU58
3.592
ALA59
2.380
VAL60
4.874
PHE62
2.363
THR63
2.309
|
|||||
| Ligand Name: N-(5-methyl-4-phenoxy-2-propan-2-ylphenyl)-2-oxo-1H-pyrazolo[1,5-a]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor 2-Hydroxy-N-(2-ispropyl-5-methyl-4-phenoxyphenyl)pyrazolo[1,5-a]pyridine-3-carboxamide. | PDB:7Z6C | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [47] |
| PDB Sequence |
ATGDERFYAE
39 HLMPTLQGLL49 DPESAHRLAV59 RFTSLGLLPR69 ARFQDSDMLE79 VRVLGHKFRN 89 PVGIAAGFDK99 HGEAVDGLYK109 MGFGFVEIGS119 VTPKPQEGNP129 RPRVFRLPED 139 QAVINRYGFN149 SHGLSVVEHR159 LRARQQKQAK169 LTEDGLPLGV179 NLGKNKTSVD 189 AAEDYAEGVR199 VLGPLADYLV209 VNVSSPNTAG219 LRSLQGKAEL229 RRLLTKVLQE 239 RDGLRRVHRP249 AVLVKIAPDL259 TSQDKEDIAS269 VVKELGIDGL279 IVTNTTVSRP 289 AGLQGALRSE299 TGGLSGKPLR309 DLSTQTIREM319 YALTQGRVPI329 IGVGGVSSGQ 339 DALEKIRAGA349 SLVQLYTALT359 FWGPPVVGKV369 KRELEALLKE379 QGFGGVTDAI 389 GADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IEQ or .IEQ2 or .IEQ3 or :3IEQ;style chemicals stick;color identity;select .A:37 or .A:41 or .A:42 or .A:45 or .A:46 or .A:49 or .A:51 or .A:54 or .A:55 or .A:57 or .A:58 or .A:61 or .A:62 or .A:66 or .A:67 or .A:68 or .A:97 or .A:110 or .A:133 or .A:135 or .A:142 or .A:146 or .A:355 or .A:358 or .A:359 or .A:362 or .A:363; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR37
3.226
LEU41
3.135
MET42
2.773
LEU45
3.116
GLN46
2.361
LEU49
3.366
PRO51
3.210
ALA54
2.953
HIS55
3.308
LEU57
3.842
ALA58
3.475
PHE61
4.342
THR62
4.199
LEU66
2.864
|
|||||
| Ligand Name: 2-Methyl-5-Oxidanyl-~{n}-[2,3,5,6-Tetrakis(Fluoranyl)-4-Phenyl-Phenyl]-1,2,3-Triazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds | PDB:5MUT | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [21] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPFQ74 DSDMLEVRVL84 GHKFRNPVGI 94 AAGFDKHGEA104 VDGLYKMGFG114 FVEIGSVTPK124 PQEGNPRPRV134 FRLPEDQAVI 144 NRYGFNSHGL154 SVVEHRLRAR164 QQKQAKLTED174 GLPLGVNLGK184 NKTSVDAAED 194 YAEGVRVLGP204 LADYLVVNVG226 KAELRRLLTK236 VLQERDGLRR246 VHRPAVLVKI 256 APDLTSQDKE266 DIASVVKELG276 IDGLIVTNTT286 VSRPAGLQGA296 LRSETGGLSG 306 KPLRDLSTQT316 IREMYALTQG326 RVPIIGVGGV336 SSGQDALEKI346 RAGASLVQLY 356 TALTFWGPPV366 VGKVKRELEA376 LLKEQGFGGV386 TDAIGADHRR396 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HYT or .HYT2 or .HYT3 or :3HYT;style chemicals stick;color identity;select .A:38 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:58 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
4.055
MET43
3.687
LEU46
3.279
GLN47
2.919
PRO52
3.474
ALA55
3.346
HIS56
3.328
LEU58
4.589
ALA59
3.401
PHE62
3.855
THR63
3.807
LEU67
3.436
|
|||||
| Ligand Name: 2-Acetamido-5-(4-Phenylphenyl)benzoic Acid | Ligand Info | |||||
| Structure Description | Complex of human dihydroorotate dehydrogenase with the inhibitor 221290 | PDB:2WV8 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [48] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VGN or .VGN2 or .VGN3 or :3VGN;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.468
LEU42
4.826
MET43
3.930
LEU46
3.608
GLN47
2.894
PRO52
3.662
ALA55
3.600
HIS56
3.213
ALA59
3.371
PHE62
4.106
THR63
4.280
LEU67
3.306
LEU68
3.450
|
|||||
| Ligand Name: 1,5-Dimethyl-3-Oxidanyl-~{n}-[2,3,5,6-Tetrakis(Fluoranyl)-4-Phenyl-Phenyl]pyrazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds | PDB:5MVD | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [21] |
| PDB Sequence |
DERFYAEHLM
43 PTLQGLLDPE53 SAHRLAVRFT63 SLGLLPDSDM78 LEVRVLGHKF88 RNPVGIAAGF 98 DKHGEAVDGL108 YKMGFGFVEI118 GSVTPKPQEG128 NPRPRVFRLP138 EDQAVINRYG 148 FNSHGLSVVE158 HRLRARQQKQ168 AKLTEDGLPL178 GVNLGKNKTS188 VDAAEDYAEG 198 VRVLGPLADY208 LVVNVSSPKA228 ELRRLLTKVL238 QERDGLRRVH248 RPAVLVKIAP 258 DLTSQDKEDI268 ASVVKELGID278 GLIVTNTTVS288 RPAGLQGALR298 SETGGLSGKP 308 LRDLSTQTIR318 EMYALTQGRV328 PIIGVGGVSS338 GQDALEKIRA348 GASLVQLYTA 358 LTFWGPPVVG368 KVKRELEALL378 KEQGFGGVTD388 AIGADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U91 or .U912 or .U913 or :3U91;style chemicals stick;color identity;select .A:38 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:69 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
3.713
MET43
3.628
LEU46
3.166
GLN47
4.460
PRO52
3.719
ALA55
3.544
HIS56
3.415
ALA59
3.317
PHE62
4.092
THR63
3.943
LEU67
3.589
LEU68
3.449
|
|||||
| Ligand Name: 2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A347 | PDB:4RKA | ||||
| Method | X-ray diffraction | Resolution | 2.71 Å | Mutation | No | [49] |
| PDB Sequence |
TGDERFYAEH
41 LMPTLQGLLD51 PESAHRLAVR61 FTSLGLLPRA71 RFQDSDMLEV81 RVLGHKFRNP 91 VGIAAGFDKH101 GEAVDGLYKM111 GFGFVEIGSV121 TPKPQEGNPR131 PRVFRLPEDQ 141 AVINRYGFNS151 HGLSVVEHRL161 RARQQKQAKL171 TEDGLPLGVN181 LGKNKTSVDA 191 AEDYAEGVRV201 LGPLADYLVV211 NVSSPNTAGL221 RSLQGKAELR231 RLLTKVLQER 241 DGLRRVHRPA251 VLVKIAPDLT261 SQDKEDIASV271 VKELGIDGLI281 VTNTTVSRPA 291 GLQGALRSET301 GGLSGKPLRD311 LSTQTIREMY321 ALTQGRVPII331 GVGGVSSGQD 341 ALEKIRAGAS351 LVQLYTALTF361 WGPPVVGKVK371 RELEALLKEQ381 GFGGVTDAIG 391 ADHRR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3RY or .3RY2 or .3RY3 or :33RY;style chemicals stick;color identity;select .A:38 or .A:42 or .A:43 or .A:46 or .A:47 or .A:52 or .A:55 or .A:56 or .A:59 or .A:62 or .A:63 or .A:67 or .A:68 or .A:98 or .A:111 or .A:134 or .A:136 or .A:143 or .A:147 or .A:356 or .A:359 or .A:360 or .A:363 or .A:364; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR38
4.024
LEU42
4.930
MET43
3.589
LEU46
3.908
GLN47
4.462
PRO52
3.116
ALA55
3.770
HIS56
3.447
ALA59
3.349
PHE62
3.730
THR63
3.000
LEU67
3.592
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structures of human dihydroorotate dehydrogenase in complex with antiproliferative agents. Structure. 2000 Jan 15;8(1):25-33. | ||||
| REF 2 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with Piperine | ||||
| REF 3 | Metabolic Modifier Screen Reveals Secondary Targets of Protein Kinase Inhibitors within Nucleotide Metabolism. Cell Chem Biol. 2020 Feb 20;27(2):197-205.e6. | ||||
| REF 4 | The novel dihydroorotate dehydrogenase (DHODH) inhibitor BAY 2402234 triggers differentiation and is effective in the treatment of myeloid malignancies. Leukemia. 2019 Oct;33(10):2403-2415. | ||||
| REF 5 | Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures. Bioorg Med Chem Lett. 2010 Mar 15;20(6):1981-4. | ||||
| REF 6 | Fluorine modulates species selectivity in the triazolopyrimidine class of Plasmodium falciparum dihydroorotate dehydrogenase inhibitors. J Med Chem. 2014 Jun 26;57(12):5381-94. | ||||
| REF 7 | Structure-based design, synthesis, and characterization of inhibitors of human and Plasmodium falciparum dihydroorotate dehydrogenases. J Med Chem. 2009 May 14;52(9):2683-93. | ||||
| REF 8 | 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 9 | Targeting Myeloid Differentiation Using Potent 2-Hydroxypyrazolo[1,5- a]pyridine Scaffold-Based Human Dihydroorotate Dehydrogenase Inhibitors. J Med Chem. 2018 Jul 26;61(14):6034-6055. | ||||
| REF 10 | Dual binding mode of a novel series of DHODH inhibitors. J Med Chem. 2006 Feb 23;49(4):1239-47. | ||||
| REF 11 | Biaryl analogues of teriflunomide as potent DHODH inhibitors. Bioorg Med Chem Lett. 2011 Dec 15;21(24):7268-72. | ||||
| REF 12 | Brequinar derivatives and species-specific drug design for dihydroorotate dehydrogenase. Bioorg Med Chem Lett. 2006 Mar 15;16(6):1610-5. | ||||
| REF 13 | Crystal structure of Human Dihydroorotate Dehydrogenase (DHODH) with 7GF | ||||
| REF 14 | Crystal structure of human DHODH with 18F | ||||
| REF 15 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 18L compound | ||||
| REF 16 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with compound 18T | ||||
| REF 17 | Selective Cytotoxicity of Dihydroorotate Dehydrogenase Inhibitors to Human Cancer Cells Under Hypoxia and Nutrient-Deprived Conditions. Front Pharmacol. 2018 Sep 4;9:997. | ||||
| REF 18 | Structure of Human dihydroorotate dehydrogenase in complex with mii-4-097 | ||||
| REF 19 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with S416 | ||||
| REF 20 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with No.33 compound | ||||
| REF 21 | Design, synthesis, biological evaluation and X-ray structural studies of potent human dihydroorotate dehydrogenase inhibitors based on hydroxylated azole scaffolds. Eur J Med Chem. 2017 Mar 31;129:287-302. | ||||
| REF 22 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 18X at 1.86 A resolution | ||||
| REF 23 | Crystal structure of Human Dihydroorotate Dehydrogenase (DHODH) with DH03A338 | ||||
| REF 24 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with brequinar analogue | ||||
| REF 25 | Structural and Biochemical Features of Eimeria tenella Dihydroorotate Dehydrogenase, a Potential Drug Target. Genes (Basel). 2020 Dec 7;11(12):1468. | ||||
| REF 26 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 057 | ||||
| REF 27 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A016 | ||||
| REF 28 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH01B0033 | ||||
| REF 29 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 066 | ||||
| REF 30 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A312 | ||||
| REF 31 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 072 | ||||
| REF 32 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A356 | ||||
| REF 33 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A313 | ||||
| REF 34 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A367 | ||||
| REF 35 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A048 | ||||
| REF 36 | 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 37 | 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. | ||||
| REF 38 | A carboxylic acid isostere screen of the DHODH inhibitor Brequinar. Bioorg Med Chem Lett. 2020 Nov 15;30(22):127589. | ||||
| REF 39 | N-Heterocyclic 3-Pyridyl Carboxamide Inhibitors of DHODH for the Treatment of Acute Myelogenous Leukemia. J Med Chem. 2022 Aug 25;65(16):11241-11256. | ||||
| REF 40 | Development of ML390: A Human DHODH Inhibitor That Induces Differentiation in Acute Myeloid Leukemia. ACS Med Chem Lett. 2016 Sep 28;7(12):1112-1117. | ||||
| REF 41 | Selective Vulnerability to Pyrimidine Starvation in Hematologic Malignancies Revealed by AG-636, a Novel Clinical-Stage Inhibitor of Dihydroorotate Dehydrogenase. Mol Cancer Ther. 2020 Dec;19(12):2502-2515. | ||||
| REF 42 | Factors influencing the specificity of inhibitor binding to the human and malaria parasite dihydroorotate dehydrogenases. J Med Chem. 2012 Jun 28;55(12):5841-50. | ||||
| REF 43 | A DHODH inhibitor increases p53 synthesis and enhances tumor cell killing by p53 degradation blockage. Nat Commun. 2018 Mar 16;9(1):1107. | ||||
| REF 44 | Exploitation of dihydroorotate dehydrogenase (DHODH) and p53 activation as therapeutic targets: A case study in polypharmacology. J Biol Chem. 2020 Dec 25;295(52):17935-17949. | ||||
| REF 45 | The structures of human dihydroorotate dehydrogenase with and without inhibitor reveal conformational flexibility in the inhibitor and substrate binding sites. Biochemistry. 2008 Aug 26;47(34):8929-36. | ||||
| REF 46 | 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. | ||||
| REF 47 | Targeting Acute Myelogenous Leukemia Using Potent Human Dihydroorotate Dehydrogenase Inhibitors Based on the 2-Hydroxypyrazolo[1,5-a]pyridine Scaffold: SAR of the Aryloxyaryl Moiety. J Med Chem. 2022 Oct 13;65(19):12701-12724. | ||||
| REF 48 | Inhibition of human DHODH by 4-hydroxycoumarins, fenamic acids, and N-(alkylcarbonyl)anthranilic acids identified by structure-guided fragment selection. ChemMedChem. 2010 Apr 6;5(4):608-17. | ||||
| REF 49 | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with DH03A347 | ||||
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