Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T17228 | Target Info | |||
| Target Name | Poly [ADP-ribose] polymerase 3 (PARP3) | ||||
| Synonyms | pADPRT-3; hPARP-3; Protein mono-ADP-ribosyltransferase PARP3; Poly[ADP-ribose] synthase 3; PARP-3; NAD(+) ADP-ribosyltransferase 3; IRT1; DNA ADP-ribosyltransferase PARP3; ARTD3; ADPRTL3; ADPRT3; ADPRT-3; ADP-ribosyltransferase diphtheria toxin-like 3 | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | PARP3 | ||||
| Biochemical Class | Glycosyltransferases | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: KU-0058948 | Ligand Info | |||||
| Structure Description | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor KU0058948 | PDB:3C49 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
SMKRVQPCSL
185 DPATQKLITN195 IFSKEMFKNT205 MALMDLDVKK215 MPLGKLSKQQ225 IARGFEALEA 235 LEEALKGPTD245 GGQSLEELSS255 HFYTVIPHNF265 GHSQPPPINS275 PELLQAKKDM 285 LLVLADIELA295 QALQAVSEQE305 KTVEEVPHPL315 DRDYQLLKCQ325 LQLLDSGAPE 335 YKVIQTYLEQ345 TGSNHRCPTL355 QHIWKVNQEG365 EEDRFQAHSK375 LGNRKLLWHG 385 TNMAVVAAIL395 TSGLRIMPHS405 GGRVGKGIYF415 ASENSKSAGY425 VIGMKCGAHH 435 VGYMFLGEVA445 LGREHHINTD455 NPSLKSPPPG465 FDSVIARGHT475 EPDPTQDTEL 485 ELDGQQVVVP495 QGQPVPCPEF505 SSSTFSQSEY515 LIYQESQCRL525 RYLLEVH |
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| Ligand Name: PJ34 | Ligand Info | |||||
| Structure Description | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor PJ34 | PDB:3CE0 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
KRVQPCSLDP
187 ATQKLITNIF197 SKEMFKNTMA207 LMDLDVKKMP217 LGKLSKQQIA227 RGFEALEALE 237 EALKDGGQSL250 EELSSHFYTV260 IPHNFGHSQP270 PPINSPELLQ280 AKKDMLLVLA 290 DIELAQALQA300 VSEQEKTVEE310 VPHPLDRDYQ320 LLKCQLQLLD330 SGAPEYKVIQ 340 TYLEQTGSNH350 RCPTLQHIWK360 VNQEGEEDRF370 QAHSKLGNRK380 LLWHGTNMAV 390 VAAILTSGLR400 IMPHSGGRVG410 KGIYFASENS420 KSAGYVIGMK430 CGAHHVGYMF 440 LGEVALGREH450 HINTDNPSLK460 SPPPGFDSVI470 ARGHTEPDPT480 QDTELELDGQ 490 QVVVPQGQPV500 PCPEFSSSTF510 SQSEYLIYQE520 SQCRLRYLLE530 VH |
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| Ligand Name: ME0328 | Ligand Info | |||||
| Structure Description | Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0328 | PDB:4GV4 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
SMKRVQPCSL
185 DPATQKLITN195 IFSKEMFKNT205 MALMDLDVKK215 MPLGKLSKQQ225 IARGFEALEA 235 LEEALKGPTD245 GGQSLEELSS255 HFYTVIPHNF265 GHSQPPPINS275 PELLQAKKDM 285 LLVLADIELA295 QALQAVSEQE305 KTVEEVPHPL315 DRDYQLLKCQ325 LQLLDSGAPE 335 YKVIQTYLEQ345 TGSNHRCPTL355 QHIWKVNQEG365 EEDRFQAHSK375 LGNRKLLWHG 385 TNMAVVAAIL395 TSGLRIMPHS405 GGRVGKGIYF415 ASENSKSAGY425 VIGMKCGAHH 435 VGYMFLGEVA445 LGREHHINTD455 NPSLKSPPPG465 FDSVIARGHT475 EPDPTQDTEL 485 ELDGQQVVVP495 QGQPVPCPEF505 SSSTFSQSEY515 LIYQESQCRL525 RYLLEVH |
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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 .MEJ or .MEJ2 or .MEJ3 or :3MEJ;style chemicals stick;color identity;select .A:284 or .A:287 or .A:288 or .A:291 or .A:383 or .A:384 or .A:385 or .A:386 or .A:387 or .A:390 or .A:400 or .A:402 or .A:405 or .A:414 or .A:415 or .A:416 or .A:421 or .A:422 or .A:425 or .A:514; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP284
3.791
LEU287
3.633
VAL288
4.172
ASP291
3.287
TRP383
4.015
HIS384
3.462
GLY385
2.779
THR386
3.613
ASN387
4.850
VAL390
4.017
|
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| Ligand Name: DR2313 | Ligand Info | |||||
| Structure Description | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor DR2313 | PDB:3C4H | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
SMKRVQPCSL
185 DPATQKLITN195 IFSKEMFKNT205 MALMDLDVKK215 MPLGKLSKQQ225 IARGFEALEA 235 LEEALKGPTD245 GGQSLEELSS255 HFYTVIPHNF265 GHSQPPPINS275 PELLQAKKDM 285 LLVLADIELA295 QALQAVSEQE305 KTVEEVPHPL315 DRDYQLLKCQ325 LQLLDSGAPE 335 YKVIQTYLEQ345 TGSNHRCPTL355 QHIWKVNQEG365 EEDRFQAHSK375 LGNRKLLWHG 385 TNMAVVAAIL395 TSGLRIMPHS405 GGRVGKGIYF415 ASENSKSAGY425 VIGMKCGAHH 435 VGYMFLGEVA445 LGREHHINTD455 NPSLKSPPPG465 FDSVIARGHT475 EPDPTQDTEL 485 ELDGQQVVVP495 QGQPVPCPEF505 SSSTFSQSEY515 LIYQESQCRL525 RYLLEVH |
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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 .DRL or .DRL2 or .DRL3 or :3DRL;style chemicals stick;color identity;select .A:383 or .A:384 or .A:385 or .A:386 or .A:414 or .A:415 or .A:416 or .A:421 or .A:422 or .A:425 or .A:513 or .A:514; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1r)-1-(Pyridin-2-Yl)ethyl]propanamide | Ligand Info | |||||
| Structure Description | Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0354 | PDB:4GV2 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
SMKRVQPCSL
185 DPATQKLITN195 IFSKEMFKNT205 MALMDLDVKK215 MPLGKLSKQQ225 IARGFEALEA 235 LEEALKDGGQ248 SLEELSSHFY258 TVIPHNFGHS268 QPPPINSPEL278 LQAKKDMLLV 288 LADIELAQAL298 QAVSEQEKTV308 EEVPHPLDRD318 YQLLKCQLQL328 LDSGAPEYKV 338 IQTYLEQTGS348 NHRCPTLQHI358 WKVNQEGEED368 RFQAHSKLGN378 RKLLWHGTNM 388 AVVAAILTSG398 LRIMPHSGGR408 VGKGIYFASE418 NSKSAGYVIG428 MKCGAHHVGY 438 MFLGEVALGR448 EHHINTDNPS458 LKSPPPGFDS468 VIARGHTEPD478 PTQDTELELD 488 GQQVVVPQGQ498 PVPCPEFSSS508 TFSQSEYLIY518 QESQCRLRYL528 LEVH |
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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 .5ME or .5ME2 or .5ME3 or :35ME;style chemicals stick;color identity;select .A:284 or .A:287 or .A:288 or .A:291 or .A:383 or .A:384 or .A:385 or .A:386 or .A:390 or .A:400 or .A:402 or .A:405 or .A:414 or .A:415 or .A:416 or .A:421 or .A:422 or .A:425 or .A:514; 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-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1s)-1-(4-Sulfamoylphenyl)ethyl]propanamide | Ligand Info | |||||
| Structure Description | Human artd3 (parp3) - catalytic domain in complex with inhibitor STO1542 | PDB:4L7N | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
MKRVQPCSLD
186 PATQKLITNI196 FSKEMFKNTM206 ALMDLDVKKM216 PLGKLSKQQI226 ARGFEALEAL 236 EEALKDGGQS249 LEELSSHFYT259 VIPHNFGHSQ269 PPPINSPELL279 QAKKDMLLVL 289 ADIELAQALQ299 AVSEQEKTVE309 EVPHPLDRDY319 QLLKCQLQLL329 DSGAPEYKVI 339 QTYLEQTGSN349 HRCPTLQHIW359 KVNQEGEEDR369 FQAHSKLGNR379 KLLWHGTNMA 389 VVAAILTSGL399 RIMPHSGGRV409 GKGIYFASEN419 SKSAGYVIGM429 KCGAHHVGYM 439 FLGEVALGRE449 HHINTDNPSL459 KSPPPGFDSV469 IARGHTEPDP479 TQDTELELDG 489 QQVVVPQGQP499 VPCPEFSSST509 FSQSEYLIYQ519 ESQCRLRYLL529 EVH |
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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 .1VB or .1VB2 or .1VB3 or :31VB;style chemicals stick;color identity;select .A:284 or .A:287 or .A:288 or .A:291 or .A:383 or .A:384 or .A:385 or .A:386 or .A:387 or .A:390 or .A:400 or .A:402 or .A:414 or .A:415 or .A:416 or .A:421 or .A:422 or .A:425 or .A:514; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1s)-1-(Pyridin-2-Yl)ethyl]propanamide | Ligand Info | |||||
| Structure Description | Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0355 | PDB:4GV0 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
SMKRVQPCSL
185 DPATQKLITN195 IFSKEMFKNT205 MALMDLDVKK215 MPLGKLSKQQ225 IARGFEALEA 235 LEEALKDGGQ248 SLEELSSHFY258 TVIPHNFGHS268 QPPPINSPEL278 LQAKKDMLLV 288 LADIELAQAL298 QAVSEQEKTV308 EEVPHPLDRD318 YQLLKCQLQL328 LDSGAPEYKV 338 IQTYLEQTGS348 NHRCPTLQHI358 WKVNQEGEED368 RFQAHSKLGN378 RKLLWHGTNM 388 AVVAAILTSG398 LRIMPHSGGR408 VGKGIYFASE418 NSKSAGYVIG428 MKCGAHHVGY 438 MFLGEVALGR448 EHHINTDNPS458 LKSPPPGFDS468 VIARGHTEPD478 PTQDTELELD 488 GQQVVVPQGQ498 PVPCPEFSSS508 TFSQSEYLIY518 QESQCRLRYL528 LEVH |
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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 .8ME or .8ME2 or .8ME3 or :38ME;style chemicals stick;color identity;select .A:284 or .A:287 or .A:288 or .A:291 or .A:383 or .A:384 or .A:385 or .A:386 or .A:387 or .A:390 or .A:400 or .A:402 or .A:405 or .A:414 or .A:415 or .A:416 or .A:421 or .A:422 or .A:425 or .A:514; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP284
3.644
LEU287
3.578
VAL288
4.081
ASP291
3.282
TRP383
3.966
HIS384
3.334
GLY385
2.749
THR386
3.729
ASN387
4.904
VAL390
4.023
|
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| Ligand Name: 3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1s)-1-(Pyridin-4-Yl)ethyl]propanamide | Ligand Info | |||||
| Structure Description | Human artd3 (parp3) - catalytic domain in complex with inhibitor STO1168 | PDB:4L6Z | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
SMKRVQPCSL
185 DPATQKLITN195 IFSKEMFKNT205 MALMDLDVKK215 MPLGKLSKQQ225 IARGFEALEA 235 LEEALKDGGQ248 SLEELSSHFY258 TVIPHNFGHS268 QPPPINSPEL278 LQAKKDMLLV 288 LADIELAQAL298 QAVSEQEKTV308 EEVPHPLDRD318 YQLLKCQLQL328 LDSGAPEYKV 338 IQTYLEQTGS348 NHRCPTLQHI358 WKVNQEGEED368 RFQAHSKLGN378 RKLLWHGTNM 388 AVVAAILTSG398 LRIMPHSGGR408 VGKGIYFASE418 NSKSAGYVIG428 MKCGAHHVGY 438 MFLGEVALGR448 EHHINTDNPS458 LKSPPPGFDS468 VIARGHTEPD478 PTQDTELELD 488 GQQVVVPQGQ498 PVPCPEFSSS508 TFSQSEYLIY518 QESQCRLRYL528 LEVH |
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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 .1DC or .1DC2 or .1DC3 or :31DC;style chemicals stick;color identity;select .A:284 or .A:287 or .A:288 or .A:291 or .A:383 or .A:384 or .A:385 or .A:386 or .A:390 or .A:402 or .A:405 or .A:414 or .A:415 or .A:416 or .A:421 or .A:422 or .A:425 or .A:514; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1s)-1-Phenylpropyl]propanamide | Ligand Info | |||||
| Structure Description | Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0352 | PDB:4L70 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
SMKRVQPCSL
185 DPATQKLITN195 IFSKEMFKNT205 MALMDLDVKK215 MPLGKLSKQQ225 IARGFEALEA 235 LEEALKDGGQ248 SLEELSSHFY258 TVIPHNFGHS268 QPPPINSPEL278 LQAKKDMLLV 288 LADIELAQAL298 QAVSEQEKTV308 EEVPHPLDRD318 YQLLKCQLQL328 LDSGAPEYKV 338 IQTYLEQTGS348 NHRCPTLQHI358 WKVNQEGEED368 RFQAHSKLGN378 RKLLWHGTNM 388 AVVAAILTSG398 LRIMPHSGGR408 VGKGIYFASE418 NSKSAGYVIG428 MKCGAHHVGY 438 MFLGEVALGR448 EHHINTDNPS458 LKSPPPGFDS468 VIARGHTEPD478 PTQDTELELD 488 GQQVVVPQGQ498 PVPCPEFSSS508 TFSQSEYLIY518 QESQCRLRYL528 LEVH |
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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 .1V9 or .1V92 or .1V93 or :31V9;style chemicals stick;color identity;select .A:284 or .A:287 or .A:288 or .A:291 or .A:383 or .A:384 or .A:385 or .A:386 or .A:387 or .A:390 or .A:400 or .A:402 or .A:405 or .A:414 or .A:415 or .A:416 or .A:421 or .A:422 or .A:425 or .A:514; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP284
4.139
LEU287
3.613
VAL288
4.120
ASP291
3.266
TRP383
4.004
HIS384
3.356
GLY385
2.745
THR386
3.414
ASN387
4.632
VAL390
4.052
|
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| Ligand Name: N-{(1s)-1-[4-(1h-Imidazol-1-Yl)phenyl]ethyl}-3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanamide | Ligand Info | |||||
| Structure Description | Human artd3 (parp3) - catalytic domain in complex with inhibitor STO1542 | PDB:4L7O | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
SMKRVQPCSL
185 DPATQKLITN195 IFSKEMFKNT205 MALMDLDVKK215 MPLGKLSKQQ225 IARGFEALEA 235 LEEALKDGGQ248 SLEELSSHFY258 TVIPHNFGHS268 QPPPINSPEL278 LQAKKDMLLV 288 LADIELAQAL298 QAVSEQEKTV308 EEVPHPLDRD318 YQLLKCQLQL328 LDSGAPEYKV 338 IQTYLEQTGS348 NHRCPTLQHI358 WKVNQEGEED368 RFQAHSKLGN378 RKLLWHGTNM 388 AVVAAILTSG398 LRIMPHSGGR408 VGKGIYFASE418 NSKSAGYVIG428 MKCGAHHVGY 438 MFLGEVALGR448 EHHINTDNPS458 LKSPPPGFDS468 VIARGHTEPD478 PTQDTELELD 488 GQQVVVPQGQ498 PVPCPEFSSS508 TFSQSEYLIY518 QESQCRLRYL528 LEVH |
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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 .1VD or .1VD2 or .1VD3 or :31VD;style chemicals stick;color identity;select .A:284 or .A:287 or .A:288 or .A:290 or .A:291 or .A:383 or .A:384 or .A:385 or .A:386 or .A:387 or .A:390 or .A:400 or .A:402 or .A:405 or .A:414 or .A:415 or .A:416 or .A:421 or .A:422 or .A:425 or .A:514; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP284
3.647
LEU287
3.464
VAL288
3.894
ALA290
4.665
ASP291
3.118
TRP383
3.946
HIS384
3.407
GLY385
2.739
THR386
3.085
ASN387
4.849
VAL390
3.950
|
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| Ligand Name: N-[(2s)-1-Hydroxy-3-Phenylpropan-2-Yl]-3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanamide | Ligand Info | |||||
| Structure Description | Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0368 | PDB:4L7L | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
MKRVQPCSLD
186 PATQKLITNI196 FSKEMFKNTM206 ALMDLDVKKM216 PLGKLSKQQI226 ARGFEALEAL 236 EEALKDGGQS249 LEELSSHFYT259 VIPHNFGHSQ269 PPPINSPELL279 QAKKDMLLVL 289 ADIELAQALQ299 AVSEQEKTVE309 EVPHPLDRDY319 QLLKCQLQLL329 DSGAPEYKVI 339 QTYLEQTGSN349 HRCPTLQHIW359 KVNQEGEEDR369 FQAHSKLGNR379 KLLWHGTNMA 389 VVAAILTSGL399 RIMPHSGGRV409 GKGIYFASEN419 SKSAGYVIGM429 KCGAHHVGYM 439 FLGEVALGRE449 HHINTDNPSL459 KSPPPGFDSV469 IARGHTEPDP479 TQDTELELDG 489 QQVVVPQGQP499 VPCPEFSSST509 FSQSEYLIYQ519 ESQCRLRYLL529 EVH |
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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 .1VA or .1VA2 or .1VA3 or :31VA;style chemicals stick;color identity;select .A:284 or .A:287 or .A:288 or .A:291 or .A:383 or .A:384 or .A:385 or .A:386 or .A:387 or .A:390 or .A:414 or .A:415 or .A:416 or .A:421 or .A:422 or .A:425 or .A:513 or .A:514; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-[(2s)-1-Hydroxybutan-2-Yl]-3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanamide | Ligand Info | |||||
| Structure Description | Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0400 | PDB:4L7R | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
MKRVQPCSLD
186 PATQKLITNI196 FSKEMFKNTM206 ALMDLDVKKM216 PLGKLSKQQI226 ARGFEALEAL 236 EEALKDGGQS249 LEELSSHFYT259 VIPHNFGHSQ269 PPPINSPELL279 QAKKDMLLVL 289 ADIELAQALQ299 AVSEQEKTVE309 EVPHPLDRDY319 QLLKCQLQLL329 DSGAPEYKVI 339 QTYLEQTGSN349 HRCPTLQHIW359 KVNQEGEEDR369 FQAHSKLGNR379 KLLWHGTNMA 389 VVAAILTSGL399 RIMPHSGGRV409 GKGIYFASEN419 SKSAGYVIGM429 KCGAHHVGYM 439 FLGEVALGRE449 HHINTDNPSL459 KSPPPGFDSV469 IARGHTEPDP479 TQDTELELDG 489 QQVVVPQGQP499 VPCPEFSSST509 FSQSEYLIYQ519 ESQCRLRYLL529 EVH |
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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 .M00 or .M002 or .M003 or :3M00;style chemicals stick;color identity;select .A:284 or .A:287 or .A:288 or .A:291 or .A:383 or .A:384 or .A:385 or .A:386 or .A:387 or .A:390 or .A:414 or .A:415 or .A:416 or .A:421 or .A:422 or .A:425 or .A:514; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: (2e)-N-[(2s)-1-Hydroxy-3-Phenylpropan-2-Yl]-3-(4-Oxo-1,4-Dihydroquinazolin-2-Yl)prop-2-Enamide | Ligand Info | |||||
| Structure Description | Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0395 | PDB:4L7P | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
MKRVQPCSLD
186 PATQKLITNI196 FSKEMFKNTM206 ALMDLDVKKM216 PLGKLSKQQI226 ARGFEALEAL 236 EEALKQSLEE252 LSSHFYTVIP262 HNFGHSQPPP272 INSPELLQAK282 KDMLLVLADI 292 ELAQALQAVS302 EQEKTVEEVP312 HPLDRDYQLL322 KCQLQLLDSG332 APEYKVIQTY 342 LEQTGSNHRC352 PTLQHIWKVN362 QEGEEDRFQA372 HSKLGNRKLL382 WHGTNMAVVA 392 AILTSGLRIM402 PHSGGRVGKG412 IYFASENSKS422 AGYVIGMKCG432 AHHVGYMFLG 442 EVALGREHHI452 NTDNPSLKSP462 PPGFDSVIAR472 GHTEPDPTQD482 TELELDGQQV 492 VVPQGQPVPC502 PEFSSSTFSQ512 SEYLIYQESQ522 CRLRYLLEVH532 |
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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 .M95 or .M952 or .M953 or :3M95;style chemicals stick;color identity;select .A:284 or .A:287 or .A:288 or .A:383 or .A:384 or .A:385 or .A:386 or .A:387 or .A:414 or .A:415 or .A:416 or .A:421 or .A:422 or .A:424 or .A:425 or .A:427 or .A:513 or .A:514; 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-Aminobenzoic acid | Ligand Info | |||||
| Structure Description | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor 3-aminobenzoic acid | PDB:3FHB | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
SMKRVQPCSL
185 DPATQKLITN195 IFSKEMFKNT205 MALMDLDVKK215 MPLGKLSKQQ225 IARGFEALEA 235 LEEALKGPTD245 GGQSLEELSS255 HFYTVIPHNF265 GHSQPPPINS275 PELLQAKKDM 285 LLVLADIELA295 QALQAVSEQE305 KTVEEVPHPL315 DRDYQLLKCQ325 LQLLDSGAPE 335 YKVIQTYLEQ345 TGSNHRCPTL355 QHIWKVNQEG365 EEDRFQAHSK375 LGNRKLLWHG 385 TNMAVVAAIL395 TSGLRIMPHS405 GGRVGKGIYF415 ASENSKSAGY425 VIGMKCGAHH 435 VGYMFLGEVA445 LGREHHINTD455 NPSLKSPPPG465 FDSVIARGHT475 EPDPTQDTEL 485 ELDGQQVVVP495 QGQPVPCPEF505 SSSTFSQSEY515 LIYQESQCRL525 RYLLEVH |
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Click to Show 3D Structure of This Binding Site
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| Ligand Name: Methyl N-[3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanoyl]-L-Phenylalaninate | Ligand Info | |||||
| Structure Description | Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0398 | PDB:4L7U | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [3] |
| PDB Sequence |
KRVQPCSLDP
187 ATQKLITNIF197 SKEMFKNTMA207 LMDLDVKKMP217 LGKLSKQQIA227 RGFEALEALE 237 EALKDGGQSL250 EELSSHFYTV260 IPHNFGHSQP270 PPINSPELLQ280 AKKDMLLVLA 290 DIELAQALQA300 VSEQEKTVEE310 VPHPLDRDYQ320 LLKCQLQLLD330 SGAPEYKVIQ 340 TYLEQTGSNH350 RCPTLQHIWK360 VNQEGEEDRF370 QAHSKLGNRK380 LLWHGTNMAV 390 VAAILTSGLR400 IMPHSGGRVG410 KGIYFASENS420 KSAGYVIGMK430 CGAHHVGYMF 440 LGEVALGREH450 HINTDNPSLK460 SPPPGFDSVI470 ARGHTEPDPT480 QDTELELDGQ 490 QVVVPQGQPV500 PCPEFSSSTF510 SQSEYLIYQE520 SQCRLRYLLE530 VH |
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3. J Med Chem. 2009 May 14;52(9):3108-11. | ||||
| REF 2 | PARP inhibitor with selectivity toward ADP-ribosyltransferase ARTD3/PARP3. ACS Chem Biol. 2013 Aug 16;8(8):1698-703. | ||||
| REF 3 | Chemical probes to study ADP-ribosylation: synthesis and biochemical evaluation of inhibitors of the human ADP-ribosyltransferase ARTD3/PARP3. J Med Chem. 2013 Dec 12;56(23):9556-68. | ||||
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