Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T56556 | Target Info | |||
| Target Name | ATP-binding cassette transporter G2 (ABCG2) | ||||
| Synonyms | Urate exporter; Placenta-specific ATP-binding cassette transporter; Mitoxantrone resistance-associated protein; MXR; CDw338; CD338; Breast cancer resistance protein; BCRP1; BCRP; ABCP | ||||
| Target Type | Successful Target | ||||
| Gene Name | ABCG2 | ||||
| Biochemical Class | ABC transporter | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Cryo-EM structure of the ABCG2 E211Q mutant bound to ATP and Magnesium | PDB:6HBU | ||||
| Method | Electron microscopy | Resolution | 3.09 Å | Mutation | Yes | [1] |
| PDB Sequence |
GAVLSFHNIC
43 YRVKLPVEKE62 ILSNINGIMK72 PGLNAILGPT82 GGGKSSLLDV92 LAARKDPSGL 102 SGDVLINGAP112 RPANFKCNSG122 YVVQDDVVMG132 TLTVRENLQF142 SAALRLATTM 152 TNHEKNERIN162 RVIQELGLDK172 VADSKVGTQF182 IRGVSGGERK192 RTSIGMELIT 202 DPSILFLDQP212 TTGLDSSTAN222 AVLLLLKRMS232 KQGRTIIFSI242 HQPRYSIFKL 252 FDSLTLLASG262 RLMFHGPAQE272 ALGYFESAGY282 HCEAYNNPAD292 FFLDIINGDS 302 TAVALNREKP327 LIEKLAEIYV337 NSSFYKETKA347 ELHQLSISYT370 TSFCHQLRWV 380 SKRSFKNLLG390 NPQASIAQII400 VTVVLGLVIG410 AIYFGLKNDS420 TGIQNRAGVL 430 FFLTTNQCFS440 SVSAVELFVV450 EKKLFIHEYI460 SGYYRVSSYF470 LGKLLSDLLP 480 MRMLPSIIFT490 CIVYFMLGLK500 PKADAFFVMM510 FTLMMVAYSA520 SSMALAIAAG 530 QSVVSVATLL540 MTICFVFMMI550 FSGLLVNLTT560 IASWLSWLQY570 FSIPRYGFTA 580 LQHNEFLGQN590 FCPGLNATGN600 NPCNYATCTG610 EEYLVKQGID620 LSPWGLWKNH 630 VALACMIVIF640 LTIAYLKLLF650 LKKY
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Topotecan | Ligand Info | |||||
| Structure Description | Structure of topotecan-bound ABCG2 | PDB:7NEZ | ||||
| Method | Electron microscopy | Resolution | 3.39 Å | Mutation | No | [2] |
| PDB Sequence |
AVLSFHNICY
44 RVKEILSNIN68 GIMKPGLNAI78 LGPTGGGKSS88 LLDVLAARKD98 PSGLSGDVLI 108 NGAPRPANFK118 CNSGYVVQDD128 VVMGTLTVRE138 NLQFSAALRL148 ATTMTNHEKN 158 ERINRVIQEL168 GLDKVADSKV178 GTQFIRGVSG188 GERKRTSIGM198 ELITDPSILF 208 LDEPTTGLDS218 STANAVLLLL228 KRMSKQGRTI238 IFSIHQPRYS248 IFKLFDSLTL 258 LASGRLMFHG268 PAQEALGYFE278 SAGYHCEAYN288 NPADFFLDII298 NGDLIEKLAE 334 IYVNSSFYKE344 TKAELHQLSG354 SFCHQLRWVS381 KRSFKNLLGN391 PQASIAQIIV 401 TVVLGLVIGA411 IYFGLKNDST421 GIQNRAGVLF431 FLTTNQCFSS441 VSAVELFVVE 451 KKLFIHEYIS461 GYYRVSSYFL471 GKLLSDLLPM481 RMLPSIIFTC491 IVYFMLGLKP 501 KADAFFVMMF511 TLMMVAYSAS521 SMALAIAAGQ531 SVVSVATLLM541 TICFVFMMIF 551 SGLLVNLTTI561 ASWLSWLQYF571 SIPRYGFTAL581 QHNEFLGQNF591 CPGLNATGNN 601 PCNYATCTGE611 EYLVKQGIDL621 SPWGLWKNHV631 ALACMIVIFL641 TIAYLKLLFL 651 KKY
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [3H]estrone-3-sulphate | Ligand Info | |||||
| Structure Description | Cryo-EM structure of the ABCG2 E211Q mutant bound to estrone 3-sulfate and 5D3-Fab | PDB:6HCO | ||||
| Method | Electron microscopy | Resolution | 3.58 Å | Mutation | Yes | [1] |
| PDB Sequence |
AVLSFHNICY
44 RVKEILSNIN68 GIMKPGLNAI78 LGPTGGGKSS88 LLDVLAARKD98 PSGLSGDVLI 108 NGAPRPANFK118 CNSGYVVQDD128 VVMGTLTVRE138 NLQFSAALRL148 ATTMTNHEKN 158 ERINRVIQEL168 GLDKVADSKV178 GTQFIRGVSG188 GERKRTSIGM198 ELITDPSILF 208 LDQPTTGLDS218 STANAVLLLL228 KRMSKQGRTI238 IFSIHQPRYS248 IFKLFDSLTL 258 LASGRLMFHG268 PAQEALGYFE278 SAGYHCEAYN288 NPADFFLDII298 NGDLIEKLAE 334 IYVNSSFYKE344 TKAELHQLSG354 SFCHQLRWVS381 KRSFKNLLGN391 PQASIAQIIV 401 TVVLGLVIGA411 IYFGLKNDST421 GIQNRAGVLF431 FLTTNQCFSS441 VSAVELFVVE 451 KKLFIHEYIS461 GYYRVSSYFL471 GKLLSDLLPM481 RMLPSIIFTC491 IVYFMLGLKP 501 KADAFFVMMF511 TLMMVAYSAS521 SMALAIAAGQ531 SVVSVATLLM541 TICFVFMMIF 551 SGLLVNLTTI561 ASWLSWLQYF571 SIPRYGFTAL581 QHNEFLGQNF591 CPGLNATGNN 601 PCNYATCTGE611 EYLVKQGIDL621 SPWGLWKNHV631 ALACMIVIFL641 TIAYLKLLFL 651 KKY
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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 .FY5 or .FY52 or .FY53 or :3FY5;style chemicals stick;color identity;select .A:401 or .A:432 or .A:435 or .A:436 or .A:439 or .A:440 or .A:546 or .A:549; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Cholesterol | Ligand Info | |||||
| Structure Description | ABCG2 topotecan turnover-1 state | PDB:7OJH | ||||
| Method | Electron microscopy | Resolution | 3.10 Å | Mutation | No | [3] |
| PDB Sequence |
GAVLSFHNIC
43 YRVVEKEILS65 NINGIMKPGL75 NAILGPTGGG85 KSSLLDVLAA95 RKDPSGLSGD 105 VLINGAPRPA115 NFKCNSGYVV125 QDDVVMGTLT135 VRENLQFSAA145 LRLATTMTNH 155 EKNERINRVI165 QELGLDKVAD175 SKVGTQFIRG185 VSGGERKRTS195 IGMELITDPS 205 ILFLDEPTTG215 LDSSTANAVL225 LLLKRMSKQG235 RTIIFSIHQP245 RYSIFKLFDS 255 LTLLASGRLM265 FHGPAQEALG275 YFESAGYHCE285 AYNNPADFFL295 DIINGDLIEK 331 LAEIYVNSSF341 YKETKAELHQ351 LSGYTTSFCH375 QLRWVSKRSF385 KNLLGNPQAS 395 IAQIIVTVVL405 GLVIGAIYFG415 LKNDSTGIQN425 RAGVLFFLTT435 NQCFSSVSAV 445 ELFVVEKKLF455 IHEYISGYYR465 VSSYFLGKLL475 SDLLPMRMLP485 SIIFTCIVYF 495 MLGLKPKADA505 FFVMMFTLMM515 VAYSASSMAL525 AIAAGQSVVS535 VATLLMTICF 545 VFMMIFSGLL555 VNLTTIASWL565 SWLQYFSIPR575 YGFTALQHNE585 FLGQNFCPGL 595 NATGNNPCNY605 ATCTGEEYLV615 KQGIDLSPWG625 LWKNHVALAC635 MIVIFLTIAY 645 LKLLFLKKY
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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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .B:570 or .B:571 or .B:576 or .B:624 or .B:628 or .B:631 or .B:632 or .B:635 or .B:636 or .B:639 or .B:640 or .B:643; 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: tert-butyl 3-[(2S,5S,8S)-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate | Ligand Info | |||||
| Structure Description | Structure of inhibitor-bound ABCG2 | PDB:6ETI | ||||
| Method | Electron microscopy | Resolution | 3.10 Å | Mutation | No | [4] |
| PDB Sequence |
AVLSFHNICY
44 RVKEILSNIN68 GIMKPGLNAI78 LGPTGGGKSS88 LLDVLAARKD98 PSGLSGDVLI 108 NGAPRPANFK118 CNSGYVVQDD128 VVMGTLTVRE138 NLQFSAALRL148 ATTMTNHEKN 158 ERINRVIQEL168 GLDKVADSKV178 GTQFIRGVSG188 GERKRTSIGM198 ELITDPSILF 208 LDEPTTGLDS218 STANAVLLLL228 KRMSKQGRTI238 IFSIHQPRYS248 IFKLFDSLTL 258 LASGRLMFHG268 PAQEALGYFE278 SAGYHCEAYN288 NPADFFLDII298 NGDLIEKLAE 334 IYVNSSFYKE344 TKAELHQLSG354 YTTSFCHQLR378 WVSKRSFKNL388 LGNPQASIAQ 398 IIVTVVLGLV408 IGAIYFGLKN418 DSTGIQNRAG428 VLFFLTTNQC438 FSSVSAVELF 448 VVEKKLFIHE458 YISGYYRVSS468 YFLGKLLSDL478 LPMRMLPSII488 FTCIVYFMLG 498 LKPKADAFFV508 MMFTLMMVAY518 SASSMALAIA528 AGQSVVSVAT538 LLMTICFVFM 548 MIFSGLLVNL558 TTIASWLSWL568 QYFSIPRYGF578 TALQHNEFLG588 QNFCPGLNAT 598 GNNPCNYATC608 TGEEYLVKQG618 IDLSPWGLWK628 NHVALACMIV638 IFLTIAYLKL 648 LFLKKY
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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 .BWQ or .BWQ2 or .BWQ3 or :3BWQ;style chemicals stick;color identity;select .A:397 or .A:398 or .A:401 or .A:405 or .A:431 or .A:432 or .A:435 or .A:436 or .A:439 or .A:440 or .A:549; 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~{S})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-decanoyloxy-propyl] octadecanoate | Ligand Info | |||||
| Structure Description | Structure of tariquidar-bound ABCG2 | PDB:7NEQ | ||||
| Method | Electron microscopy | Resolution | 3.12 Å | Mutation | No | [2] |
| PDB Sequence |
AVLSFHNICY
44 RVKEILSNIN68 GIMKPGLNAI78 LGPTGGGKSS88 LLDVLAARKD98 PSGLSGDVLI 108 NGAPRPANFK118 CNSGYVVQDD128 VVMGTLTVRE138 NLQFSAALRL148 ATTMTNHEKN 158 ERINRVIQEL168 GLDKVADSKV178 GTQFIRGVSG188 GERKRTSIGM198 ELITDPSILF 208 LDEPTTGLDS218 STANAVLLLL228 KRMSKQGRTI238 IFSIHQPRYS248 IFKLFDSLTL 258 LASGRLMFHG268 PAQEALGYFE278 SAGYHCEAYN288 NPADFFLDII298 NGDLIEKLAE 334 IYVNSSFYKE344 TKAELHQLSG354 YTTSFCHQLR378 WVSKRSFKNL388 LGNPQASIAQ 398 IIVTVVLGLV408 IGAIYFGLKN418 DSTGIQNRAG428 VLFFLTTNQC438 FSSVSAVELF 448 VVEKKLFIHE458 YISGYYRVSS468 YFLGKLLSDL478 LPMRMLPSII488 FTCIVYFMLG 498 LKPKADAFFV508 MMFTLMMVAY518 SASSMALAIA528 AGQSVVSVAT538 LLMTICFVFM 548 MIFSGLLVNL558 TTIASWLSWL568 QYFSIPRYGF578 TALQHNEFLG588 QNFCPGLNAT 598 GNNPCNYATC608 TGEEYLVKQG618 IDLSPWGLWK628 NHVALACMIV638 IFLTIAYLKL 648 LFLKKY
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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 .U9N or .U9N2 or .U9N3 or :3U9N;style chemicals stick;color identity;select .A:523 or .A:526 or .A:527 or .A:540 or .A:543 or .A:544 or .A:547 or .A:548 or .A:551 or .A:568 or .A:571 or .A:572 or .A:640 or .A:643 or .A:646 or .A:647 or .A:650; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine | Ligand Info | |||||
| Structure Description | Cryo-EM structure of the human ABCG2-MZ29-Fab complex with cholesterol and PE lipids docked | PDB:6HIJ | ||||
| Method | Electron microscopy | Resolution | 3.56 Å | Mutation | No | [4] |
| PDB Sequence |
GAVLSFHNIC
43 YRVKLPVEKE62 ILSNINGIMK72 PGLNAILGPT82 GGGKSSLLDV92 LAARKDPSGL 102 SGDVLINGAP112 RPANFKCNSG122 YVVQDDVVMG132 TLTVRENLQF142 SAALRLATTM 152 TNHEKNERIN162 RVIQELGLDK172 VADSKVGTQF182 IRGVSGGERK192 RTSIGMELIT 202 DPSILFLDEP212 TTGLDSSTAN222 AVLLLLKRMS232 KQGRTIIFSI242 HQPRYSIFKL 252 FDSLTLLASG262 RLMFHGPAQE272 ALGYFESAGY282 HCEAYNNPAD292 FFLDIINGDL 328 IEKLAEIYVN338 SSFYKETKAE348 LHQLSGYTTS372 FCHQLRWVSK382 RSFKNLLGNP 392 QASIAQIIVT402 VVLGLVIGAI412 YFGLKNDSTG422 IQNRAGVLFF432 LTTNQCFSSV 442 SAVELFVVEK452 KLFIHEYISG462 YYRVSSYFLG472 KLLSDLLPMR482 MLPSIIFTCI 492 VYFMLGLKPK502 ADAFFVMMFT512 LMMVAYSASS522 MALAIAAGQS532 VVSVATLLMT 542 ICFVFMMIFS552 GLLVNLTTIA562 SWLSWLQYFS572 IPRYGFTALQ582 HNEFLGQNFC 592 PGLNATGNNP602 CNYATCTGEE612 YLVKQGIDLS622 PWGLWKNHVA632 LACMIVIFLT 642 IAYLKLLFLK652 KY
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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 .PEE or .PEE2 or .PEE3 or :3PEE;style chemicals stick;color identity;select .A:182 or .A:373 or .A:377 or .A:392 or .A:393 or .A:396 or .A:397 or .A:400 or .A:401 or .A:404 or .A:405 or .A:408 or .A:465 or .A:471 or .A:474 or .A:475 or .A:478 or .A:479 or .A:483 or .A:511 or .A:515 or .A:518 or .A:623 or .A:624 or .A:627 or .A:630 or .A:631 or .A:634 or .A:635 or .A:637 or .A:638 or .A:639 or .A:641; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE182
4.844
PHE373
3.726
LEU377
4.375
PRO392
3.893
GLN393
2.786
ILE396
3.406
ALA397
3.966
ILE400
4.014
VAL401
3.695
VAL404
3.648
LEU405
4.010
VAL408
4.700
ARG465
3.370
LEU471
4.075
LEU474
4.466
LEU475
4.746
LEU478
4.013
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| Ligand Name: N-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of inhibitor-bound ABCG2 | PDB:6FEQ | ||||
| Method | Electron microscopy | Resolution | 3.60 Å | Mutation | No | [4] |
| PDB Sequence |
AVLSFHNICY
44 RVKEILSNIN68 GIMKPGLNAI78 LGPTGGGKSS88 LLDVLAARKD98 PSGLSGDVLI 108 NGAPRPANFK118 CNSGYVVQDD128 VVMGTLTVRE138 NLQFSAALRL148 ATTMTNHEKN 158 ERINRVIQEL168 GLDKVADSKV178 GTQFIRGVSG188 GERKRTSIGM198 ELITDPSILF 208 LDEPTTGLDS218 STANAVLLLL228 KRMSKQGRTI238 IFSIHQPRYS248 IFKLFDSLTL 258 LASGRLMFHG268 PAQEALGYFE278 SAGYHCEAYN288 NPADFFLDII298 NGDLIEKLAE 334 IYVNSSFYKE344 TKAELHQLSG354 YTTSFCHQLR378 WVSKRSFKNL388 LGNPQASIAQ 398 IIVTVVLGLV408 IGAIYFGLKN418 DSTGIQNRAG428 VLFFLTTNQC438 FSSVSAVELF 448 VVEKKLFIHE458 YISGYYRVSS468 YFLGKLLSDL478 LPMRMLPSII488 FTCIVYFMLG 498 LKPKADAFFV508 MMFTLMMVAY518 SASSMALAIA528 AGQSVVSVAT538 LLMTICFVFM 548 MIFSGLLVNL558 TTIASWLSWL568 QYFSIPRYGF578 TALQHNEFLG588 QNFCPGLNAT 598 GNNPCNYATC608 TGEEYLVKQG618 IDLSPWGLWK628 NHVALACMIV638 IFLTIAYLKL 648 LFLKKY
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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 .D6T or .D6T2 or .D6T3 or :3D6T;style chemicals stick;color identity;select .A:401 or .A:405 or .A:432 or .A:435 or .A:436 or .A:439 or .A:440 or .A:539 or .A:542 or .A:543 or .A:546 or .A:549; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Diundecyl Phosphatidyl Choline | Ligand Info | |||||
| Structure Description | ABCG2 topotecan turnover-2 state | PDB:7OJI | ||||
| Method | Electron microscopy | Resolution | 3.40 Å | Mutation | No | [3] |
| PDB Sequence |
GAVLSFHNIC
43 YRVKPVEKEI63 LSNINGIMKP73 GLNAILGPTG83 GGKSSLLDVL93 AARKDPSGLS 103 GDVLINGAPR113 PANFKCNSGY123 VVQDDVVMGT133 LTVRENLQFS143 AALRLATTMT 153 NHEKNERINR163 VIQELGLDKV173 ADSKVGTQFI183 RGVSGGERKR193 TSIGMELITD 203 PSILFLDEPT213 TGLDSSTANA223 VLLLLKRMSK233 QGRTIIFSIH243 QPRYSIFKLF 253 DSLTLLASGR263 LMFHGPAQEA273 LGYFESAGYH283 CEAYNNPADF293 FLDIINGDKP 327 LIEKLAEIYV337 NSSFYKETKA347 ELHQLSYTTS372 FCHQLRWVSK382 RSFKNLLGNP 392 QASIAQIIVT402 VVLGLVIGAI412 YFGLKNDSTG422 IQNRAGVLFF432 LTTNQCFSSV 442 SAVELFVVEK452 KLFIHEYISG462 YYRVSSYFLG472 KLLSDLLPMR482 MLPSIIFTCI 492 VYFMLGLKPK502 ADAFFVMMFT512 LMMVAYSASS522 MALAIAAGQS532 VVSVATLLMT 542 ICFVFMMIFS552 GLLVNLTTIA562 SWLSWLQYFS572 IPRYGFTALQ582 HNEFLGQNFC 592 PGLNATGNNP602 CNYATCTGEE612 YLVKQGIDLS622 PWGLWKNHVA632 LACMIVIFLT 642 IAYLKLLFLK652 KY
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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 .PLC or .PLC2 or .PLC3 or :3PLC;style chemicals stick;color identity;select .A:523 or .A:526 or .A:527 or .A:540 or .A:544 or .A:547 or .A:548 or .A:551 or .A:568 or .A:571 or .A:640 or .A:643 or .A:647 or .A:650; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Cryo-EM structures of a human ABCG2 mutant trapped in ATP-bound and substrate-bound states. Nature. 2018 Nov;563(7731):426-430. | ||||
| REF 2 | Structural Basis of Drug Recognition by the Multidrug Transporter ABCG2. J Mol Biol. 2021 Jun 25;433(13):166980. | ||||
| REF 3 | Structures of ABCG2 under turnover conditions reveal a key step in the drug transport mechanism. Nat Commun. 2021 Jul 19;12(1):4376. | ||||
| REF 4 | Structural basis of small-molecule inhibition of human multidrug transporter ABCG2. Nat Struct Mol Biol. 2018 Apr;25(4):333-340. | ||||
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