Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T01318 | Target Info | |||
| Target Name | Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase) | ||||
| Synonyms | PFF0160c; Mitochondrially bound dihydroorotate-ubiqui oxidoreductase; Dihydroorotate oxidase of Plasmodium falciparum; Dihydroorotate dehydrogenase of Plasmodium falciparum; DHOdehase of Plasmodium falciparum; DHODase; DHODH of Plasmodium falciparum; DHOD | ||||
| Target Type | Successful Target | ||||
| Gene Name | Malaria DHOdehase | ||||
| Biochemical Class | CH-CH donor oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Teriflunomide | Ligand Info | |||||
| Structure Description | Plasmodium falciparum dihydroorotate dehydrogenase with a bound inhibitor | PDB:1TV5 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
FESYNPEFFL
167 YDIFLKFCLK177 YIDGEICHDL187 FLLLGKYNIL197 PYDTSNDSIY207 ACTNIKHLDF 217 INPFGVAAGF227 DKNGVCIDSI237 LKLGFSFIEI247 GTITPRGQTG257 NAKPRIFRDV 267 ESRSIINSCG277 FNNMGCDKVT287 ENLILFRKRQ297 EEDKLLSKHI307 VGVSIGKNKD 317 TVNIVDDLKY327 CINKIGRYAD337 YIAINVSSPN347 TPGLRDNQEA357 GKLKNIILSV 367 KEEIDNLEFL415 WFNTTKKKPL425 VFVKLAPDLN435 QEQKKEIADV445 LLETNIDGMI 455 ISNTTTQIND465 IKSFENKKGG475 VSGAKLKDIS485 TKFICEMYNY495 TNKQIPIIAS 505 GGIFSGLDAL515 EKIEAGASVC525 QLYSCLVFNG535 MKSAVQIKRE545 LNHLLYQRGY 555 YNLKEAIGRK565 H
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| Ligand Name: 3,6,9,12,15-PENTAOXATRICOSAN-1-OL | Ligand Info | |||||
| Structure Description | Plasmodium falciparum dihydroorotate dehydrogenase with a bound inhibitor | PDB:1TV5 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
FESYNPEFFL
167 YDIFLKFCLK177 YIDGEICHDL187 FLLLGKYNIL197 PYDTSNDSIY207 ACTNIKHLDF 217 INPFGVAAGF227 DKNGVCIDSI237 LKLGFSFIEI247 GTITPRGQTG257 NAKPRIFRDV 267 ESRSIINSCG277 FNNMGCDKVT287 ENLILFRKRQ297 EEDKLLSKHI307 VGVSIGKNKD 317 TVNIVDDLKY327 CINKIGRYAD337 YIAINVSSPN347 TPGLRDNQEA357 GKLKNIILSV 367 KEEIDNLEFL415 WFNTTKKKPL425 VFVKLAPDLN435 QEQKKEIADV445 LLETNIDGMI 455 ISNTTTQIND465 IKSFENKKGG475 VSGAKLKDIS485 TKFICEMYNY495 TNKQIPIIAS 505 GGIFSGLDAL515 EKIEAGASVC525 QLYSCLVFNG535 MKSAVQIKRE545 LNHLLYQRGY 555 YNLKEAIGRK565 H
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| Ligand Name: Lauryl Dimethylamine-N-Oxide | Ligand Info | |||||
| Structure Description | Plasmodium falciparum dihydroorotate dehydrogenase bound with triazolopyrimidine-based inhibitor DSM1 | PDB:3I65 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
SYNPEFFLYD
169 IFLKFCLKYI179 DGEICHDLFL189 LLGKYNILPY199 DTSNDSIYAC209 TNIKHLDFIN 219 PFGVAAGFDK229 NGVCIDSILK239 LGFSFIEIGT249 ITPRGQTGNA259 KPRIFRDVES 269 RSIINSCGFN279 NMGCDKVTEN289 LILFRKRQEE299 DKLLSKHIVG309 VSIGKNKDTV 319 NIVDDLKYCI329 NKIGRYADYI339 AINVSSPNEA357 GKLKNIILSV367 KEEIDNLEKN 377 NIMNDEFLWF417 NTTKKKPLVF427 VKLAPDLNQE437 QKKEIADVLL447 ETNIDGMIIS 457 NTTTQINDIK467 SFENKKGGVS477 GAKLKDISTK487 FICEMYNYTN497 KQIPIIASGG 507 IFSGLDALEK517 IEAGASVCQL527 YSCLVFNGMK537 SAVQIKRELN547 HLLYQRGYYN 557 LKEAIGRKHS567
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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:375 or .A:378 or .A:380 or .A:381 or .A:382; 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: Genz-667348 | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with novel Inhibitor Genz667348 | PDB:3O8A | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
YNPEFFLYDI
170 FLKFCLKYID180 GEICHDLFLL190 LGKYNILPYD200 TSNDSIYACT210 NIKHLDFINP 220 FGVAAGFDKN230 GVCIDSILKL240 GFSFIEIGTI250 TPRGQTGNAK260 PRIFRDVESR 270 SIINSCGFNN280 MGCDKVTENL290 ILFRKRQEED300 KLLSKHIVGV310 SIGKNKDTVN 320 IVDDLKYCIN330 KIGRYADYIA340 INVSSPNTPG350 LRDNQEAGKL360 KNIILSVKEE 370 IDNLEKNNIM380 NDEFLWFNTT420 KKKPLVFVKL430 APDLNQEQKK440 EIADVLLETN 450 IDGMIISNTT460 TQINDIKSFE470 NKKGGVSGAK480 LKDISTKFIC490 EMYNYTNKQI 500 PIIASGGIFS510 GLDALEKIEA520 GASVCQLYSC530 LVFNGMKSAV540 QIKRELNHLL 550 YQRGYYNLKE560 AIGRK
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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 .O8A or .O8A2 or .O8A3 or :3O8A;style chemicals stick;color identity;select .A:168 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:187 or .A:188 or .A:191 or .A:227 or .A:263 or .A:265 or .A:272 or .A:528 or .A:531 or .A:532 or .A:535 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR168
3.507
PHE171
3.186
LEU172
3.669
CYS175
3.506
LEU176
4.752
GLY181
3.558
GLU182
4.955
CYS184
3.530
HIS185
3.044
LEU187
3.345
PHE188
3.462
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| Ligand Name: flavin mononucleotide | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM782 (N-(1-(5-cyano-1H-pyrazol-3-yl)ethyl)-3-methyl-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide) | PDB:7L01 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [4] |
| PDB Sequence |
ESYNPEFFLY
168 DIFLKFCLKY178 IDGEICHDLF188 LLLGKYNILP198 YDTSNDSIYA208 CTNIKHLDFI 218 NPFGVAAGFD228 KNGVCIDSIL238 KLGFSFIEIG248 TITPRGQTGN258 AKPRIFRDVE 268 SRSIINSCGF278 NNMGCDKVTE288 NLILFRKRQE298 EDKLLSKHIV308 GVSIGKNKDT 318 VNIVDDLKYC328 INKIGRYADY338 IAINVSSPNT348 PGLRDNQEAG358 KLKNIILSVK 368 EEIDNLEKNF414 LWFNTTKKKP424 LVFVKLAPDL434 NQEQKKEIAD444 VLLETNIDGM 454 IISNTTTQIN464 DIKSFENKKG474 GVSGAKLKDI484 STKFICEMYN494 YTNKQIPIIA 504 SGGIFSGLDA514 LEKIEAGASV524 CQLYSCLVFN534 GMKSAVQIKR544 ELNHLLYQRG 554 YYNLKEAIGR564 KH
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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:224 or .A:225 or .A:226 or .A:229 or .A:246 or .A:248 or .A:249 or .A:263 or .A:272 or .A:273 or .A:274 or .A:276 or .A:278 or .A:311 or .A:342 or .A:429 or .A:457 or .A:458 or .A:459 or .A:476 or .A:477 or .A:478 or .A:481 or .A:505 or .A:506 or .A:507 or .A:508 or .A:526 or .A:527 or .A:528 or .A:529 or .A:530 or .A:532; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA224
1.985
ALA225
2.677
GLY226
2.385
LYS229
2.308
GLU246
4.594
GLY248
3.907
THR249
1.757
ILE263
2.352
ILE272
2.829
ILE273
4.744
ASN274
2.557
CYS276
2.365
PHE278
3.441
SER311
2.934
ASN342
2.353
LYS429
1.981
SER457
3.327
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(3,5-dichlorophenyl)-2-methyl-3-nitrobenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM59 | PDB:5DEL | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [5] |
| PDB Sequence |
NPEFFLYDIF
171 LKFCLKYIDG181 EICHDLFLLL191 GKYNILPYDT201 SNDSIYACTN211 IKHLDFINPF 221 GVAAGFDKNG231 VCIDSILKLG241 FSFIEIGTIT251 PRGQTGNAKP261 RIFRDVESRS 271 IINSCGFNNM281 GCDKVTENLI291 LFRKRQEEDK301 LLSKHIVGVS311 IGKNKDTVNI 321 VDDLKYCINK331 IGRYADYIAI341 NVSSPNTPGL351 RDNQEAGKLK361 NIILSVKEEI 371 DNLEKNNIMN381 DEFLWFNTTK421 KKPLVFVKLA431 PDLNQEQKKE441 IADVLLETNI 451 DGMIISNTTT461 QINDIKSFEN471 KKGGVSGAKL481 KDISTKFICE491 MYNYTNKQIP 501 IIASGGIFSG511 LDALEKIEAG521 ASVCQLYSCL531 VFNGMKSAVQ541 IKRELNHLLY 551 QRGYYNLKEA561 IGRK
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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 .D59 or .D592 or .D593 or :3D59;style chemicals stick;color identity;select .A:172 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:188 or .A:189 or .A:192 or .A:197 or .A:227 or .A:233 or .A:237 or .A:240 or .A:263 or .A:265 or .A:272 or .A:528 or .A:531 or .A:532 or .A:535 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU172
3.019
LEU176
2.267
GLY181
2.562
GLU182
3.156
CYS184
2.865
HIS185
2.152
PHE188
2.905
LEU189
3.380
GLY192
4.657
LEU197
3.292
PHE227
2.496
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| Ligand Name: ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM483 | PDB:6VTY | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | No | [6] |
| PDB Sequence |
ADPFESYNPE
164 FFLYDIFLKF174 CLKYIDGEIC184 HDLFLLLGKY194 NILPYDTSND204 SIYACTNIKH 214 LDFINPFGVA224 AGFDKNGVCI234 DSILKLGFSF244 IEIGTITPRG254 QTGNAKPRIF 264 RDVESRSIIN274 SCGFNNMGCD284 KVTENLILFR294 KRQEEDKLLS304 KHIVGVSIGK 314 NKDTVNIVDD324 LKYCINKIGR334 YADYIAINVS344 SPNTPGLRDN354 QEAGKLKNII 364 LSVKEEIDNL374 EKNNFLWFNT419 TKKKPLVFVK429 LAPDLNQEQK439 KEIADVLLET 449 NIDGMIISNT459 TTQINDIKSF469 ENKKGGVSGA479 KLKDISTKFI489 CEMYNYTNKQ 499 IPIIASGGIF509 SGLDALEKIE519 AGASVCQLYS529 CLVFNGMKSA539 VQIKRELNHL 549 LYQRGYYNLK559 EAIGRKH
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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 .RLA or .RLA2 or .RLA3 or :3RLA;style chemicals stick;color identity;select .A:168 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:187 or .A:188 or .A:191 or .A:227 or .A:263 or .A:264 or .A:265 or .A:272 or .A:528 or .A:531 or .A:532 or .A:533 or .A:535 or .A:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR168
2.571
PHE171
2.570
LEU172
2.465
CYS175
2.913
LEU176
2.660
GLY181
2.511
GLU182
3.447
CYS184
2.291
HIS185
2.643
LEU187
2.496
PHE188
2.705
LEU191
2.632
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| Ligand Name: 5-methyl-N-naphthalen-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium-7-amine | Ligand Info | |||||
| Structure Description | Plasmodium falciparum dihydroorotate dehydrogenase bound with triazolopyrimidine-based inhibitor DSM1 | PDB:3I65 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
SYNPEFFLYD
169 IFLKFCLKYI179 DGEICHDLFL189 LLGKYNILPY199 DTSNDSIYAC209 TNIKHLDFIN 219 PFGVAAGFDK229 NGVCIDSILK239 LGFSFIEIGT249 ITPRGQTGNA259 KPRIFRDVES 269 RSIINSCGFN279 NMGCDKVTEN289 LILFRKRQEE299 DKLLSKHIVG309 VSIGKNKDTV 319 NIVDDLKYCI329 NKIGRYADYI339 AINVSSPNEA357 GKLKNIILSV367 KEEIDNLEKN 377 NIMNDEFLWF417 NTTKKKPLVF427 VKLAPDLNQE437 QKKEIADVLL447 ETNIDGMIIS 457 NTTTQINDIK467 SFENKKGGVS477 GAKLKDISTK487 FICEMYNYTN497 KQIPIIASGG 507 IFSGLDALEK517 IEAGASVCQL527 YSCLVFNGMK537 SAVQIKRELN547 HLLYQRGYYN 557 LKEAIGRKHS567
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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 .JZ8 or .JZ82 or .JZ83 or :3JZ8;style chemicals stick;color identity;select .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:188 or .A:189 or .A:197 or .A:227 or .A:233 or .A:237 or .A:240 or .A:263 or .A:265 or .A:531 or .A:532 or .A:536; 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-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | Ligand Info | |||||
| Structure Description | Plasmodium falciparum dihydroorotate dehydrogenase bound with triazolopyrimidine-based inhibitor DSM2 | PDB:3I68 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
ESYNPEFFLY
168 DIFLKFCLKY178 IDGEICHDLF188 LLLGKYNILP198 YDTSNDSIYA208 CTNIKHLDFI 218 NPFGVAAGFD228 KNGVCIDSIL238 KLGFSFIEIG248 TITPRGQTGN258 AKPRIFRDVE 268 SRSIINSCGF278 NNMGCDKVTE288 NLILFRKRQE298 EDKLLSKHIV308 GVSIGKNKDT 318 VNIVDDLKYC328 INKIGRYADY338 IAINVSSPNT348 PGLRDNQEAG358 KLKNIILSVK 368 EEIDNLEKNN378 IMNDEFLWFN418 TTKKKPLVFV428 KLAPDLNQEQ438 KKEIADVLLE 448 TNIDGMIISN458 TTTQINDIKS468 FENKKGGVSG478 AKLKDISTKF488 ICEMYNYTNK 498 QIPIIASGGI508 FSGLDALEKI518 EAGASVCQLY528 SCLVFNGMKS538 AVQIKRELNH 548 LLYQRGYYNL558 KEAIGRKH
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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 .J4Z or .J4Z2 or .J4Z3 or :3J4Z;style chemicals stick;color identity;select .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:188 or .A:189 or .A:192 or .A:197 or .A:227 or .A:233 or .A:236 or .A:237 or .A:240 or .A:263 or .A:265 or .A:272 or .A:531 or .A:532 or .A:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU172
3.643
CYS175
4.275
LEU176
3.930
GLY181
3.262
GLU182
4.537
CYS184
3.546
HIS185
2.922
PHE188
3.474
LEU189
3.999
GLY192
4.114
LEU197
3.333
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| Ligand Name: 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine | Ligand Info | |||||
| Structure Description | Plasmodium falciparum dihydroorotate dehydrogenase bound with triazolopyrimidine-based inhibitor DSM74 | PDB:3I6R | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
YNPEFFLYDI
170 FLKFCLKYID180 GEICHDLFLL190 LGKYNILPYD200 TSNDSIYACT210 NIKHLDFINP 220 FGVAAGFDKN230 GVCIDSILKL240 GFSFIEIGTI250 TPRGQTGNAK260 PRIFRDVESR 270 SIINSCGFNN280 MGCDKVTENL290 ILFRKRQEED300 KLLSKHIVGV310 SIGKNKDTVN 320 IVDDLKYCIN330 KIGRYADYIA340 INVSSPNTPG350 LRDNQEAGKL360 KNIILSVKEE 370 IDNLEKNNIM380 NDEFLWFNTT420 KKKPLVFVKL430 APDLNQEQKK440 EIADVLLETN 450 IDGMIISNTT460 TQINDIKSFE470 NKKGGVSGAK480 LKDISTKFIC490 EMYNYTNKQI 500 PIIASGGIFS510 GLDALEKIEA520 GASVCQLYSC530 LVFNGMKSAV540 QIKRELNHLL 550 YQRGYYNLKE560 AIGRKH
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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 .J5Z or .J5Z2 or .J5Z3 or :3J5Z;style chemicals stick;color identity;select .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:188 or .A:189 or .A:197 or .A:227 or .A:237 or .A:240 or .A:263 or .A:265 or .A:531 or .A:532 or .A:535 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-Methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid | Ligand Info | |||||
| Structure Description | Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) co-crystallized with 3-Hydroxy-1-methyl-5-((3-(trifluoromethyl)phenoxy)methyl)-1H-pyrazole-4-carboxylic acid | PDB:6I4B | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [7] |
| PDB Sequence |
MFESYNPEFF
166 LYDIFLKFCL176 KYIDGEICHD186 LFLLLGKYNI196 LPYDTSNDSI206 YACTNIKHLD 216 FINPFGVAAG226 FDKNGVCIDS236 ILKLGFSFIE246 IGTITPRGQT256 GNAKPRIFRD 266 VESRSIINSC276 GFNNMGCDKV286 TENLILFRKR296 QEEDKLLSKH306 IVGVSIGKNK 316 DTVNIVDDLK326 YCINKIGRYA336 DYIAINVSSP346 NTPGLRDNQE356 AGKLKNIILS 366 VKEEIDNLEK376 NNIMNDEFLW416 FNTTKKKPLV426 FVKLAPDLNQ436 EQKKEIADVL 446 LETNIDGMII456 SNTTTQINDI466 KSFENKKGGV476 SGAKLKDIST486 KFICEMYNYT 496 NKQIPIIASG506 GIFSGLDALE516 KIEAGASVCQ526 LYSCLVFNGM536 KSAVQIKREL 546 NHLLYQRGYY556 NLKEAIGRKH566 S
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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 .E2N or .E2N2 or .E2N3 or :3E2N;style chemicals stick;color identity;select .A:168 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:187 or .A:188 or .A:191 or .A:227 or .A:263 or .A:265 or .A:528 or .A:531 or .A:532 or .A:535 or .A:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR168
4.876
PHE171
3.170
LEU172
3.564
CYS175
3.688
LEU176
3.594
GLY181
3.109
GLU182
4.312
CYS184
3.513
HIS185
2.502
LEU187
3.381
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|||||
| Ligand Name: N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM782 (N-(1-(5-cyano-1H-pyrazol-3-yl)ethyl)-3-methyl-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide) | PDB:7L01 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [4] |
| PDB Sequence |
ESYNPEFFLY
168 DIFLKFCLKY178 IDGEICHDLF188 LLLGKYNILP198 YDTSNDSIYA208 CTNIKHLDFI 218 NPFGVAAGFD228 KNGVCIDSIL238 KLGFSFIEIG248 TITPRGQTGN258 AKPRIFRDVE 268 SRSIINSCGF278 NNMGCDKVTE288 NLILFRKRQE298 EDKLLSKHIV308 GVSIGKNKDT 318 VNIVDDLKYC328 INKIGRYADY338 IAINVSSPNT348 PGLRDNQEAG358 KLKNIILSVK 368 EEIDNLEKNF414 LWFNTTKKKP424 LVFVKLAPDL434 NQEQKKEIAD444 VLLETNIDGM 454 IISNTTTQIN464 DIKSFENKKG474 GVSGAKLKDI484 STKFICEMYN494 YTNKQIPIIA 504 SGGIFSGLDA514 LEKIEAGASV524 CQLYSCLVFN534 GMKSAVQIKR544 ELNHLLYQRG 554 YYNLKEAIGR564 KH
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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 .XCV or .XCV2 or .XCV3 or :3XCV;style chemicals stick;color identity;select .A:168 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:187 or .A:188 or .A:191 or .A:226 or .A:227 or .A:229 or .A:263 or .A:265 or .A:272 or .A:276 or .A:279 or .A:528 or .A:531 or .A:532 or .A:533 or .A:534 or .A:535 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR168
4.777
PHE171
2.646
LEU172
2.279
CYS175
3.316
LEU176
3.057
GLY181
2.866
GLU182
2.321
CYS184
2.521
HIS185
2.085
LEU187
2.724
PHE188
2.557
LEU191
2.783
GLY226
3.081
PHE227
2.763
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|||||
| Ligand Name: 3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM705 (N-(1-(1H-1,2,4-triazol-3-yl)ethyl)-3-methyl-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide) | PDB:7KZ4 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [4] |
| PDB Sequence |
ESYNPEFFLY
168 DIFLKFCLKY178 IDGEICHDLF188 LLLGKYNILP198 YDTSNDSIYA208 CTNIKHLDFI 218 NPFGVAAGFD228 KNGVCIDSIL238 KLGFSFIEIG248 TITPRGQTGN258 AKPRIFRDVE 268 SRSIINSCGF278 NNMGCDKVTE288 NLILFRKRQE298 EDKLLSKHIV308 GVSIGKNKDT 318 VNIVDDLKYC328 INKIGRYADY338 IAINVSSPNT348 PGLRDNQEAG358 KLKNIILSVK 368 EEIDNLEKNN378 IMNDEFLWFN418 TTKKKPLVFV428 KLAPDLNQEQ438 KKEIADVLLE 448 TNIDGMIISN458 TTTQINDIKS468 FENKKGGVSG478 AKLKDISTKF488 ICEMYNYTNK 498 QIPIIASGGI508 FSGLDALEKI518 EAGASVCQLY528 SCLVFNGMKS538 AVQIKRELNH 548 LLYQRGYYNL558 KEAIGRKH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XC7 or .XC72 or .XC73 or :3XC7;style chemicals stick;color identity;select .A:168 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:187 or .A:188 or .A:191 or .A:226 or .A:227 or .A:263 or .A:265 or .A:272 or .A:276 or .A:528 or .A:531 or .A:532 or .A:533 or .A:534 or .A:535 or .A:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR168
4.940
PHE171
2.517
LEU172
2.336
CYS175
3.388
LEU176
2.984
GLY181
3.068
GLU182
2.463
CYS184
2.619
HIS185
2.132
LEU187
2.353
PHE188
2.744
LEU191
2.852
GLY226
4.043
|
|||||
| Ligand Name: 3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM778 (3-methyl-N-(1-(5-methyl-1H-pyrazol-3-yl)ethyl)-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide) | PDB:7KZY | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [4] |
| PDB Sequence |
HHHAENESYN
162 PEFFLYDIFL172 KFCLKYIDGE182 ICHDLFLLLG192 KYNILPYDTS202 NDSIYACTNI 212 KHLDFINPFG222 VAAGFDKNGV232 CIDSILKLGF242 SFIEIGTITP252 RGQTGNAKPR 262 IFRDVESRSI272 INSCGFNNMG282 CDKVTENLIL292 FRKRQEEDKL302 LSKHIVGVSI 312 GKNKDTVNIV322 DDLKYCINKI332 GRYADYIAIN342 VSSPNTPGLR352 DNQEAGKLKN 362 IILSVKEEID372 NLEKNNIMND382 EFLWFNTTKK422 KPLVFVKLAP432 DLNQEQKKEI 442 ADVLLETNID452 GMIISNTTTQ462 INDIKSFENK472 KGGVSGAKLK482 DISTKFICEM 492 YNYTNKQIPI502 IASGGIFSGL512 DALEKIEAGA522 SVCQLYSCLV532 FNGMKSAVQI 542 KRELNHLLYQ552 RGYYNLKEAI562 GRKH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XCM or .XCM2 or .XCM3 or :3XCM;style chemicals stick;color identity;select .A:168 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:187 or .A:188 or .A:191 or .A:226 or .A:227 or .A:229 or .A:263 or .A:265 or .A:272 or .A:276 or .A:528 or .A:531 or .A:532 or .A:533 or .A:534 or .A:535 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR168
4.727
PHE171
2.480
LEU172
2.315
CYS175
3.282
LEU176
3.130
GLY181
2.945
GLU182
2.522
CYS184
2.709
HIS185
2.007
LEU187
2.790
PHE188
2.552
LEU191
2.841
GLY226
2.796
|
|||||
| Ligand Name: 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM784 (3-(1-(3-methyl-4-((6-(trifluoromethyl)pyridin-3-yl)methyl)-1H-pyrrole-2-carboxamido)ethyl)-1H-pyrazole-5-carboxamide) | PDB:7L0K | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [4] |
| PDB Sequence |
PFESYNPEFF
166 LYDIFLKFCL176 KYIDGEICHD186 LFLLLGKYNI196 LPYDTSNDSI206 YACTNIKHLD 216 FINPFGVAAG226 FDKNGVCIDS236 ILKLGFSFIE246 IGTITPRGQT256 GNAKPRIFRD 266 VESRSIINSC276 GFNNMGCDKV286 TENLILFRKR296 QEEDKLLSKH306 IVGVSIGKNK 316 DTVNIVDDLK326 YCINKIGRYA336 DYIAINVSSP346 NTPGLRDNQE356 AGKLKNIILS 366 VKEEIDNLEK376 NNIMNDEFLW416 FNTTKKKPLV426 FVKLAPDLNQ436 EQKKEIADVL 446 LETNIDGMII456 SNTTTQINDI466 KSFENKKGGV476 SGAKLKDIST486 KFICEMYNYT 496 NKQIPIIASG506 GIFSGLDALE516 KIEAGASVCQ526 LYSCLVFNGM536 KSAVQIKREL 546 NHLLYQRGYY556 NLKEAIGRKH566 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XE7 or .XE72 or .XE73 or :3XE7;style chemicals stick;color identity;select .A:168 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:187 or .A:188 or .A:191 or .A:226 or .A:227 or .A:229 or .A:260 or .A:262 or .A:263 or .A:265 or .A:272 or .A:276 or .A:279 or .A:528 or .A:531 or .A:532 or .A:533 or .A:535 or .A:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR168
4.261
PHE171
2.458
LEU172
2.273
CYS175
3.760
LEU176
2.500
GLY181
2.708
GLU182
1.973
CYS184
2.659
HIS185
2.293
LEU187
2.642
PHE188
2.819
LEU191
2.848
GLY226
3.918
PHE227
2.988
|
|||||
| Ligand Name: 5-(4-Cyano-2-Methyl-1h-Benzimidazol-1-Yl)-N-Cyclopropylthiophene-2-Carboxamide | Ligand Info | |||||
| Structure Description | Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) in complex with Genz-669178 | PDB:4CQ8 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [8] |
| PDB Sequence |
ADPFESYNPE
164 FFLYDIFLKF174 CLKYIDGEIC184 HDLFLLLGKY194 NILPYDTSND204 SIYACTNIKH 214 LDFINPFGVA224 AGFDKNGVCI234 DSILKLGFSF244 IEIGTITPRG254 QTGNAKPRIF 264 RDVESRSIIN274 SCGFNNMGCD284 KVTENLILFR294 KRQEEDKLLS304 KHIVGVSIGK 314 NKDTVNIVDD324 LKYCINKIGR334 YADYIAINVS344 SPNTPGLRDN354 QEAGKLKNII 364 LSVKEEIDNL374 EKNNFLWFNT419 TKKKPLVFVK429 LAPDLNQEQK439 KEIADVLLET 449 NIDGMIISNT459 TTQINDIKSF469 ENKKGGVSGA479 KLKDISTKFI489 CEMYNYTNKQ 499 IPIIASGGIF509 SGLDALEKIE519 AGASVCQLYS529 CLVFNGMKSA539 VQIKRELNHL 549 LYQRGYYNLK559 EAIGRKHS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JBW or .JBW2 or .JBW3 or :3JBW;style chemicals stick;color identity;select .A:167 or .A:168 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:184 or .A:185 or .A:187 or .A:188 or .A:191 or .A:227 or .A:263 or .A:265 or .A:272 or .A:528 or .A:531 or .A:532 or .A:535 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU167
4.865
TYR168
3.333
PHE171
3.485
LEU172
3.707
CYS175
3.717
LEU176
4.814
GLY181
3.659
CYS184
3.630
HIS185
2.945
LEU187
3.807
PHE188
3.408
|
|||||
| Ligand Name: 3,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | Plasmodium falciparum dihydroorotate dehydrogenase DHODH in complex with 3,6-dimethyl-N-(4-(trifluoromethyl)phenyl)-(1,2)oxazolo(5,4-d)pyrimidin-4-amine | PDB:6GJG | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [9] |
| PDB Sequence |
NPEFFLYDIF
171 LKFCLKYIDG181 EICHDLFLLL191 GKYNILPYDT201 SNDSIYACTN211 IKHLDFINPF 221 GVAAGFDKNG231 VCIDSILKLG241 FSFIEIGTIT251 PRGQTGNAKP261 RIFRDVESRS 271 IINSCGFNNM281 GCDKVTENLI291 LFRKRQEEDK301 LLSKHIVGVS311 IGKNKDTVNI 321 VDDLKYCINK331 IGRYADYIAI341 NVSSPNTPGL351 RDNQEAGKLK361 NIILSVKEEI 371 DNLEKNNFLW416 FNTTKKKPLV426 FVKLAPDLNQ436 EQKKEIADVL446 LETNIDGMII 456 SNTTTQINDI466 KSFENKKGGV476 SGAKLKDIST486 KFICEMYNYT496 NKQIPIIASG 506 GIFSGLDALE516 KIEAGASVCQ526 LYSCLVFNGM536 KSAVQIKREL546 NHLLYQRGYY 556 NLKEAIGRKH566 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F1T or .F1T2 or .F1T3 or :3F1T;style chemicals stick;color identity;select .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:188 or .A:197 or .A:227 or .A:237 or .A:240 or .A:263 or .A:265 or .A:528 or .A:531 or .A:532 or .A:535 or .A:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM697 (3-methyl-N-(1-(5-methylisoxazol-3-yl)ethyl)-4-(6-(trifluoromethyl)-1H-indol-3-yl)-1H-pyrrole-2-carboxamide) | PDB:7KYY | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
DPFESYNPEF
165 FLYDIFLKFC175 LKYIDGEICH185 DLFLLLGKYN195 ILPYDTSNDS205 IYACTNIKHL 215 DFINPFGVAA225 GFDKNGVCID235 SILKLGFSFI245 EIGTITPRGQ255 TGNAKPRIFR 265 DVESRSIINS275 CGFNNMGCDK285 VTENLILFRK295 RQEEDKLLSK305 HIVGVSIGKN 315 KDTVNIVDDL325 KYCINKIGRY335 ADYIAINVSS345 PNTPGLRDNQ355 EAGKLKNIIL 365 SVKEEIDNLE375 KNFLWFNTTK421 KKPLVFVKLA431 PDLNQEQKKE441 IADVLLETNI 451 DGMIISNTTT461 QINDIKSFEN471 KKGGVSGAKL481 KDISTKFICE491 MYNYTNKQIP 501 IIASGGIFSG511 LDALEKIEAG521 ASVCQLYSCL531 VFNGMKSAVQ541 IKRELNHLLY 551 QRGYYNLKEA561 IGRKHS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XCD or .XCD2 or .XCD3 or :3XCD;style chemicals stick;color identity;select .A:168 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:187 or .A:188 or .A:189 or .A:191 or .A:226 or .A:227 or .A:229 or .A:263 or .A:265 or .A:272 or .A:276 or .A:279 or .A:528 or .A:531 or .A:532 or .A:533 or .A:535 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR168
2.451
PHE171
2.610
LEU172
2.485
CYS175
2.911
LEU176
3.083
GLY181
3.071
GLU182
2.398
CYS184
2.392
HIS185
2.278
LEU187
2.442
PHE188
2.903
LEU189
4.965
LEU191
2.515
GLY226
2.917
|
|||||
| 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 | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM338 (N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine) | PDB:4ORM | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [10] |
| PDB Sequence |
YNPEFFLYDI
170 FLKFCLKYID180 GEICHDLFLL190 LGKYNILPYD200 TSNDSIYACT210 NIKHLDFINP 220 FGVAAGFDKN230 GVCIDSILKL240 GFSFIEIGTI250 TPRGQTGNAK260 PRIFRDVESR 270 SIINSCGFNN280 MGCDKVTENL290 ILFRKRQEED300 KLLSKHIVGV310 SIGKNKDTVN 320 IVDDLKYCIN330 KIGRYADYIA340 INVSSPNTPG350 LRDNQEAGKL360 KNIILSVKEE 370 IDNLEKNNIM380 NDEFLWFNTT420 KKKPLVFVKL430 APDLNQEQKK440 EIADVLLETN 450 IDGMIISNTT460 TQINDIKSFE470 NKKGGVSGAK480 LKDISTKFIC490 EMYNYTNKQI 500 PIIASGGIFS510 GLDALEKIEA520 GASVCQLYSC530 LVFNGMKSAV540 QIKRELNHLL 550 YQRGYYNLKE560 AIGRK
|
|||||
|
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:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:188 or .A:189 or .A:197 or .A:227 or .A:237 or .A:240 or .A:263 or .A:265 or .A:272 or .A:528 or .A:531 or .A:532 or .A:535 or .A:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU172
3.512
CYS175
4.281
LEU176
3.914
GLY181
2.981
GLU182
3.307
CYS184
3.602
HIS185
2.966
PHE188
3.385
LEU189
3.604
LEU197
3.302
PHE227
3.474
|
|||||
| Ligand Name: 2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM421 | PDB:5TBO | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [11] |
| PDB Sequence |
NPEFFLYDIF
171 LKFCLKYIDG181 EICHDLFLLL191 GKYNILPYDT201 SNDSIYACTN211 IKHLDFINPF 221 GVAAGFDKNG231 VCIDSILKLG241 FSFIEIGTIT251 PRGQTGNAKP261 RIFRDVESRS 271 IINSCGFNNM281 GCDKVTENLI291 LFRKRQEEDK301 LLSKHIVGVS311 IGKNKDTVNI 321 VDDLKYCINK331 IGRYADYIAI341 NVEAGKLKNI363 ILSVKEEIDN373 LEKNNIMNDE 383 FLWFNTTKKK423 PLVFVKLAPD433 LNQEQKKEIA443 DVLLETNIDG453 MIISNTTTQI 463 NDIKSFENKK473 GGVSGAKLKD483 ISTKFICEMY493 NYTNKQIPII503 ASGGIFSGLD 513 ALEKIEAGAS523 VCQLYSCLVF533 NGMKSAVQIK543 RELNHLLYQR553 GYYNLKEAIG 563 RK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .78Z or .78Z2 or .78Z3 or :378Z;style chemicals stick;color identity;select .A:172 or .A:173 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:188 or .A:189 or .A:197 or .A:227 or .A:237 or .A:240 or .A:263 or .A:264 or .A:265 or .A:272 or .A:274 or .A:528 or .A:531 or .A:532 or .A:535 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU172
2.204
LYS173
4.726
CYS175
2.746
LEU176
2.571
GLY181
2.715
GLU182
3.366
CYS184
2.963
HIS185
2.167
PHE188
2.581
LEU189
3.607
LEU197
2.973
PHE227
2.786
|
|||||
| Ligand Name: ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM589 (ethyl 3-methyl-4-((4-(trifluoromethyl)benzo[d]oxazol-7-yl)methyl)-1H-pyrrole-2-carboxylate) | PDB:7KYK | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [4] |
| PDB Sequence |
DPFESYNPEF
165 FLYDIFLKFC175 LKYIDGEICH185 DLFLLLGKYN195 ILPYDTSNDS205 IYACTNIKHL 215 DFINPFGVAA225 GFDKNGVCID235 SILKLGFSFI245 EIGTITPRGQ255 TGNAKPRIFR 265 DVESRSIINS275 CGFNNMGCDK285 VTENLILFRK295 RQEEDKLLSK305 HIVGVSIGKN 315 KDTVNIVDDL325 KYCINKIGRY335 ADYIAINVSS345 PNTPGLRDNQ355 EAGKLKNIIL 365 SVKEEIDNLE375 KNNFLWFNTT420 KKKPLVFVKL430 APDLNQEQKK440 EIADVLLETN 450 IDGMIISNTT460 TQINDIKSFE470 NKKGGVSGAK480 LKDISTKFIC490 EMYNYTNKQI 500 PIIASGGIFS510 GLDALEKIEA520 GASVCQLYSC530 LVFNGMKSAV540 QIKRELNHLL 550 YQRGYYNLKE560 AIGRKH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XAJ or .XAJ2 or .XAJ3 or :3XAJ;style chemicals stick;color identity;select .A:168 or .A:169 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:187 or .A:188 or .A:191 or .A:197 or .A:227 or .A:263 or .A:265 or .A:272 or .A:528 or .A:531 or .A:532 or .A:533 or .A:535 or .A:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR168
2.533
ASP169
4.114
PHE171
2.438
LEU172
2.488
CYS175
2.959
LEU176
2.790
GLY181
3.066
GLU182
4.205
CYS184
2.611
HIS185
2.338
LEU187
2.379
PHE188
2.548
|
|||||
| Ligand Name: N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM557 | PDB:6VTN | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [6] |
| PDB Sequence |
NPEFFLYDIF
171 LKFCLKYIDG181 EICHDLFLLL191 GKYNILPYDT201 SNDSIYACTN211 IKHLDFINPF 221 GVAAGFDKNG231 VCIDSILKLG241 FSFIEIGTIT251 PRGQTGNAKP261 RIFRDVESRS 271 IINSCGFNNM281 GCDKVTENLI291 LFRKRQEEDK301 LLSKHIVGVS311 IGKNKDTVNI 321 VDDLKYCINK331 IGRYADYIAI341 NVSSPNTPGL351 RDNQEAGKLK361 NIILSVKEEI 371 DNLEKNNIMN381 DEFLWFNTTK421 KKPLVFVKLA431 PDLNQEQKKE441 IADVLLETNI 451 DGMIISNTTT461 QINDIKSFEN471 KKGGVSGAKL481 KDISTKFICE491 MYNYTNKQIP 501 IIASGGIFSG511 LDALEKIEAG521 ASVCQLYSCL531 VFNGMKSAVQ541 IKRELNHLLY 551 QRGYYNLKEA561 IGRKH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RL7 or .RL72 or .RL73 or :3RL7;style chemicals stick;color identity;select .A:168 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:187 or .A:188 or .A:191 or .A:227 or .A:263 or .A:264 or .A:265 or .A:272 or .A:274 or .A:528 or .A:531 or .A:532 or .A:533 or .A:535 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR168
2.628
PHE171
2.488
LEU172
2.180
CYS175
2.534
LEU176
2.792
GLY181
2.848
GLU182
3.257
CYS184
2.724
HIS185
2.305
LEU187
2.622
PHE188
2.646
LEU191
2.586
|
|||||
| Ligand Name: Sulfur, [4-[[2-(1,1-difluoroethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]pentafluoro-, (OC-6-21)- | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM265 | PDB:4RX0 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [12] |
| PDB Sequence |
YNPEFFLYDI
170 FLKFCLKYID180 GEICHDLFLL190 LGKYNILPYD200 TSNDSIYACT210 NIKHLDFINP 220 FGVAAGFDKN230 GVCIDSILKL240 GFSFIEIGTI250 TPRGQTGNAK260 PRIFRDVESR 270 SIINSCGFNN280 MGCDKVTENL290 ILFRKRQEED300 KLLSKHIVGV310 SIGKNKDTVN 320 IVDDLKYCIN330 KIGRYADYIA340 INVSSPEAGK359 LKNIILSVKE369 EIDNLEKNNI 379 MNDEFLWFNT419 TKKKPLVFVK429 LAPDLNQEQK439 KEIADVLLET449 NIDGMIISNT 459 TTQINDIKSF469 ENKKGGVSGA479 KLKDISTKFI489 CEMYNYTNKQ499 IPIIASGGIF 509 SGLDALEKIE519 AGASVCQLYS529 CLVFNGMKSA539 VQIKRELNHL549 LYQRGYYNLK 559 EAIGRKH
|
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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 .D65 or .D652 or .D653 or :3D65;style chemicals stick;color identity;select .A:172 or .A:173 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:188 or .A:189 or .A:197 or .A:227 or .A:233 or .A:237 or .A:240 or .A:263 or .A:264 or .A:265 or .A:272 or .A:528 or .A:531 or .A:532 or .A:535 or .A:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU172
2.211
LYS173
4.683
CYS175
2.882
LEU176
2.342
GLY181
2.544
GLU182
3.189
CYS184
2.911
HIS185
2.374
PHE188
2.281
LEU189
3.506
LEU197
2.467
PHE227
2.522
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[(2S)-7-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | Ligand Info | |||||
| Structure Description | Crystal structure of plasmodium falciparum dihydroorotate dehydrogenase bounded with DSM422 (Tetrahydro-2-naphthyl and 2-indanyl triazolopyrimidine) | PDB:5FI8 | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [13] |
| PDB Sequence |
NPEFFLYDIF
171 LKFCLKYIDG181 EICHDLFLLL191 GKYNILPYDT201 SNDSIYACTN211 IKHLDFINPF 221 GVAAGFDKNG231 VCIDSILKLG241 FSFIEIGTIT251 PRGQTGNAKP261 RIFRDVESRS 271 IINSCGFNNM281 GCDKVTENLI291 LFRKRQEEDK301 LLSKHIVGVS311 IGKNKDTVNI 321 VDDLKYCINK331 IGRYADYIAI341 NVQEAGKLKN362 IILSVKEEID372 NLEKNNIMND 382 EFLWFNTTKK422 KPLVFVKLAP432 DLNQEQKKEI442 ADVLLETNID452 GMIISNTTTQ 462 INDIKSFENK472 KGGVSGAKLK482 DISTKFICEM492 YNYTNKQIPI502 IASGGIFSGL 512 DALEKIEAGA522 SVCQLYSCLV532 FNGMKSAVQI542 KRELNHLLYQ552 RGYYNLKEAI 562 GRK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5Y5 or .5Y52 or .5Y53 or :35Y5;style chemicals stick;color identity;select .A:172 or .A:173 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:186 or .A:188 or .A:189 or .A:192 or .A:197 or .A:227 or .A:233 or .A:236 or .A:237 or .A:240 or .A:263 or .A:264 or .A:265 or .A:272 or .A:528 or .A:531 or .A:532 or .A:535 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU172
2.118
LYS173
4.893
CYS175
2.508
LEU176
2.506
GLY181
2.768
GLU182
3.483
CYS184
2.573
HIS185
2.442
ASP186
4.948
PHE188
2.337
LEU189
2.554
GLY192
3.356
LEU197
2.443
PHE227
2.561
|
|||||
| Ligand Name: 6-(3,4-Dihydroisoquinolin-2(1h)-Yl)-3-Methyl-[1,2,4]triazolo[3,4-A]phthalazine | Ligand Info | |||||
| Structure Description | Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) in complex with IDI-6253 | PDB:4CQ9 | ||||
| Method | X-ray diffraction | Resolution | 2.72 Å | Mutation | No | [8] |
| PDB Sequence |
FLYDIFLKFC
175 LKYIDGEICH185 DLFLLLGKYN195 ILPYDTSNDS205 IYACTNIKHL215 DFINPFGVAA 225 GFDKNGVCID235 SILKLGFSFI245 EIGTITPRGQ255 TGNAKPRIFR265 DVESRSIINS 275 CGFNNMGCDK285 VTENLILFRK295 RQEEDKLLSK305 HIVGVSIGKN315 KDTVNIVDDL 325 KYCINKIGRY335 ADYIAINVSS345 PNTPGLRDNQ355 EAGKLKNIIL365 SVKEEIDNLE 375 KNNFLWFNTT420 KKKPLVFVKL430 APDLNQEQKK440 EIADVLLETN450 IDGMIISNTT 460 TQINDIKSFE470 NKKGGVSGAK480 LKDISTKFIC490 EMYNYTNKQI500 PIIASGGIFS 510 GLDALEKIEA520 GASVCQLYSC530 LVFNGMKSAV540 QIKRELNHLL550 YQRGYYNLKE 560 AIGRKHS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XBL or .XBL2 or .XBL3 or :3XBL;style chemicals stick;color identity;select .A:172 or .A:175 or .A:176 or .A:181 or .A:184 or .A:185 or .A:188 or .A:189 or .A:197 or .A:227 or .A:233 or .A:237 or .A:240 or .A:263 or .A:265 or .A:528 or .A:531 or .A:532 or .A:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3,6,9,12,15,18,21,24,27,30,33,36,39,42-Tetradecaoxatetratetracontan-1-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of Dihydroorotate dehydrogenase from Plasmodium falciparum in complex with Orotate, FMN, and inhibitor NCGC00600348-01 | PDB:7S87 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [14] |
| PDB Sequence |
ADPFESYNPE
164 FFLYDIFLKF174 CLKYIDGEIC184 HDLFLLLGKY194 NILPYDTSND204 SIYACTNIKH 214 LDFINPFGVA224 AGFDKNGVCI234 DSILKLGFSF244 IEIGTITPRG254 QTGNAKPRIF 264 RDVESRSIIN274 SCGFNNMGCD284 KVTENLILFR294 KRQEEDKLLS304 KHIVGVSIGK 314 NKDTVNIVDD324 LKYCINKIGR334 YADYIAINVS344 SPNTPGLRDN354 QEAGKLKNII 364 LSVKEEIDNL374 EKNNDEFLWF387 NTTKKKPLVF397 VKLAPDLNQE407 QKKEIADVLL 417 ETNIDGMIIS427 NTTTQINDIK437 SFENKKGGVS447 GAKLKDISTK457 FICEMYNYTN 467 KQIPIIASGG477 IFSGLDALEK487 IEAGASVCQL497 YSCLVFNGMK507 SAVQIKRELN 517 HLLYQRGYYN527 LKEAIGRKH
|
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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 .P4K or .P4K2 or .P4K3 or :3P4K;style chemicals stick;color identity;select .A:294 or .A:297 or .A:298 or .A:304 or .A:305 or .A:384 or .A:386 or .A:387 or .A:388 or .A:389 or .A:391; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-methyl-7-[(4R)-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene | Ligand Info | |||||
| Structure Description | Crystal Structure of Dihydroorotate dehydrogenase from Plasmodium falciparum in complex with Orotate, FMN, and inhibitor NCGC00600348-01 | PDB:7S87 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [14] |
| PDB Sequence |
ADPFESYNPE
164 FFLYDIFLKF174 CLKYIDGEIC184 HDLFLLLGKY194 NILPYDTSND204 SIYACTNIKH 214 LDFINPFGVA224 AGFDKNGVCI234 DSILKLGFSF244 IEIGTITPRG254 QTGNAKPRIF 264 RDVESRSIIN274 SCGFNNMGCD284 KVTENLILFR294 KRQEEDKLLS304 KHIVGVSIGK 314 NKDTVNIVDD324 LKYCINKIGR334 YADYIAINVS344 SPNTPGLRDN354 QEAGKLKNII 364 LSVKEEIDNL374 EKNNDEFLWF387 NTTKKKPLVF397 VKLAPDLNQE407 QKKEIADVLL 417 ETNIDGMIIS427 NTTTQINDIK437 SFENKKGGVS447 GAKLKDISTK457 FICEMYNYTN 467 KQIPIIASGG477 IFSGLDALEK487 IEAGASVCQL497 YSCLVFNGMK507 SAVQIKRELN 517 HLLYQRGYYN527 LKEAIGRKH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8IE or .8IE2 or .8IE3 or :38IE;style chemicals stick;color identity;select .A:160 or .A:165 or .A:167 or .A:168 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:184 or .A:185 or .A:187 or .A:188 or .A:191 or .A:227 or .A:263 or .A:265 or .A:498 or .A:501 or .A:502 or .A:505 or .A:506; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER160
3.150
PHE165
3.817
LEU167
3.704
TYR168
3.423
PHE171
3.516
LEU172
3.448
CYS175
3.932
LEU176
3.818
GLY181
3.475
CYS184
3.247
HIS185
3.043
|
|||||
| Ligand Name: 2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one | Ligand Info | |||||
| Structure Description | Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) in complex with IDI-6273 | PDB:4CQA | ||||
| Method | X-ray diffraction | Resolution | 2.82 Å | Mutation | No | [8] |
| PDB Sequence |
FFLYDIFLKF
174 CLKYIDGEIC184 HDLFLLLGKY194 NILPYDTSND204 SIYACTNIKH214 LDFINPFGVA 224 AGFDKNGVCI234 DSILKLGFSF244 IEIGTITPRG254 QTGNAKPRIF264 RDVESRSIIN 274 SCGFNNMGCD284 KVTENLILFR294 KRQEEDKLLS304 KHIVGVSIGK314 NKDTVNIVDD 324 LKYCINKIGR334 YADYIAINVS344 SPNTPGLRDN354 QEAGKLKNII364 LSVKEEIDNL 374 EKNNIMNFLW416 FNTTKKKPLV426 FVKLAPDLNQ436 EQKKEIADVL446 LETNIDGMII 456 SNTTTQINDI466 KSFENKKGGV476 SGAKLKDIST486 KFICEMYNYT496 NKQIPIIASG 506 GIFSGLDALE516 KIEAGASVCQ526 LYSCLVFNGM536 KSAVQIKREL546 NHLLYQRGYY 556 NLKEAIGRKH566 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ID6 or .ID62 or .ID63 or :3ID6;style chemicals stick;color identity;select .A:171 or .A:172 or .A:175 or .A:176 or .A:180 or .A:181 or .A:182 or .A:184 or .A:185 or .A:187 or .A:188 or .A:189 or .A:191 or .A:227 or .A:263 or .A:265 or .A:272 or .A:528 or .A:531 or .A:532 or .A:535 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE171
4.036
LEU172
3.955
CYS175
4.169
LEU176
3.845
ASP180
4.350
GLY181
2.959
GLU182
4.815
CYS184
3.344
HIS185
3.239
LEU187
3.710
PHE188
3.739
|
|||||
| Ligand Name: 2-(1,1-Difluoroethyl)-5-Methyl-N-[4-(Trifluoromethyl)phenyl][1,2,4]triazolo[1,5-A]pyrimidin-7-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM267 | PDB:3SFK | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [15] |
| PDB Sequence |
YNPEFFLYDI
170 FLKFCLKYID180 GEICHDLFLL190 LGKYNILPYD200 TSNDSIYACT210 NIKHLDFINP 220 FGVAAGFDKN230 GVCIDSILKL240 GFSFIEIGTI250 TPRGQTGNAK260 PRIFRDVESR 270 SIINSCGFNN280 MGCDKVTENL290 ILFRKRQEED300 KLLSKHIVGV310 SIGKNKDTVN 320 IVDDLKYCIN330 KIGRYADYIA340 INVSSPNQEA357 GKLKNIILSV367 KEEIDNLEKN 377 NIMNDEFLWF417 NTTKKKPLVF427 VKLAPDLNQE437 QKKEIADVLL447 ETNIDGMIIS 457 NTTTQINDIK467 SFENKKGGVS477 GAKLKDISTK487 FICEMYNYTN497 KQIPIIASGG 507 IFSGLDALEK517 IEAGASVCQL527 YSCLVFNGMK537 SAVQIKRELN547 HLLYQRGYYN 557 LKEAIGRK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D67 or .D672 or .D673 or :3D67;style chemicals stick;color identity;select .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:188 or .A:189 or .A:197 or .A:227 or .A:237 or .A:240 or .A:263 or .A:265 or .A:272 or .A:528 or .A:531 or .A:532 or .A:535 or .A:536; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU172
3.543
CYS175
3.764
LEU176
3.839
GLY181
3.150
GLU182
3.577
CYS184
3.529
HIS185
2.934
PHE188
3.457
LEU189
4.583
LEU197
3.563
PHE227
3.528
|
|||||
| Ligand Name: 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM634 (3-methyl-N-(1-(5-methylisoxazol-3-yl)ethyl)-4-(4-(trifluoromethyl)benzyl)-1H-pyrrole-2-carboxamide) | PDB:7KYV | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [4] |
| PDB Sequence |
NPEFFLYDIF
171 LKFCLKYIDG181 EICHDLFLLL191 GKYNILPYDT201 SNDSIYACTN211 IKHLDFINPF 221 GVAAGFDKNG231 VCIDSILKLG241 FSFIEIGTIT251 PRGQTGNAKP261 RIFRDVESRS 271 IINSCGFNNM281 GCDKVTENLI291 LFRKRQEEDK301 LLSKHIVGVS311 IGKNKDTVNI 321 VDDLKYCINK331 IGRYADYIAI341 NVSSPNTPGL351 RDNQEAGKLK361 NIILSVKEEI 371 DNLEKNNIMN381 DEFLWFNTTK421 KKPLVFVKLA431 PDLNQEQKKE441 IADVLLETNI 451 DGMIISNTTT461 QINDIKSFEN471 KKGGVSGAKL481 KDISTKFICE491 MYNYTNKQIP 501 IIASGGIFSG511 LDALEKIEAG521 ASVCQLYSCL531 VFNGMKSAVQ541 IKRELNHLLY 551 QRGYYNLKEA561 IGRK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XBY or .XBY2 or .XBY3 or :3XBY;style chemicals stick;color identity;select .A:168 or .A:171 or .A:172 or .A:175 or .A:176 or .A:181 or .A:182 or .A:184 or .A:185 or .A:187 or .A:188 or .A:189 or .A:191 or .A:226 or .A:227 or .A:229 or .A:263 or .A:265 or .A:272 or .A:276 or .A:279 or .A:528 or .A:531 or .A:532 or .A:533 or .A:535 or .A:536; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR168
2.817
PHE171
2.530
LEU172
1.973
CYS175
3.448
LEU176
2.740
GLY181
2.821
GLU182
2.310
CYS184
2.808
HIS185
2.335
LEU187
2.437
PHE188
2.347
LEU189
4.888
LEU191
2.501
GLY226
3.563
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of Plasmodium falciparum dihydroorotate dehydrogenase with a bound inhibitor. Acta Crystallogr D Biol Crystallogr. 2006 Mar;62(Pt 3):312-23. | ||||
| REF 2 | Structural plasticity of malaria dihydroorotate dehydrogenase allows selective binding of diverse chemical scaffolds. J Biol Chem. 2009 Sep 25;284(39):26999-7009. | ||||
| REF 3 | Novel inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase with anti-malarial activity in the mouse model. J Biol Chem. 2010 Oct 22;285(43):33054-33064. | ||||
| REF 4 | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series. J Med Chem. 2021 May 13;64(9):6085-6136. | ||||
| REF 5 | The X-ray structure of Plasmodium falciparum dihydroorotate dehydrogenase bound to a potent and selective N-phenylbenzamide inhibitor reveals novel binding-site interactions. Acta Crystallogr F Struct Biol Commun. 2015 May;71(Pt 5):553-9. | ||||
| REF 6 | Lead Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series for the Treatment of Malaria. J Med Chem. 2020 May 14;63(9):4929-4956. | ||||
| REF 7 | Hydroxyazole scaffold-based Plasmodium falciparum dihydroorotate dehydrogenase inhibitors: Synthesis, biological evaluation and X-ray structural studies. Eur J Med Chem. 2019 Feb 1;163:266-280. | ||||
| REF 8 | In vitro resistance selections for Plasmodium falciparum dihydroorotate dehydrogenase inhibitors give mutants with multiple point mutations in the drug-binding site and altered growth. J Biol Chem. 2014 Jun 27;289(26):17980-95. | ||||
| REF 9 | Isoxazolopyrimidine-Based Inhibitors of Plasmodium falciparum Dihydroorotate Dehydrogenase with Antimalarial Activity. ACS Omega. 2018 Aug 31;3(8):9227-9240. | ||||
| REF 10 | 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 11 | A Triazolopyrimidine-Based Dihydroorotate Dehydrogenase Inhibitor with Improved Drug-like Properties for Treatment and Prevention of Malaria. ACS Infect Dis. 2016 Dec 9;2(12):945-957. | ||||
| REF 12 | A long-duration dihydroorotate dehydrogenase inhibitor (DSM265) for prevention and treatment of malaria. Sci Transl Med. 2015 Jul 15;7(296):296ra111. | ||||
| REF 13 | Tetrahydro-2-naphthyl and 2-Indanyl Triazolopyrimidines Targeting Plasmodium falciparum Dihydroorotate Dehydrogenase Display Potent and Selective Antimalarial Activity. J Med Chem. 2016 Jun 9;59(11):5416-31. | ||||
| REF 14 | Crystal Structure of Dihydroorotate dehydrogenase from Plasmodium falciparum in complex with Orotate, FMN, and inhibitor NCGC00600348-01 | ||||
| REF 15 | Structure-guided lead optimization of triazolopyrimidine-ring substituents identifies potent Plasmodium falciparum dihydroorotate dehydrogenase inhibitors with clinical candidate potential. J Med Chem. 2011 Aug 11;54(15):5540-61. | ||||
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