Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Topotecan | Ligand Info | |||
| Canonical SMILES | CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O | ||||
| InChI | 1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1 | ||||
| InChIKey | UCFGDBYHRUNTLO-QHCPKHFHSA-N | ||||
| PubChem Compound ID | 60700 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7NEZ Structure of topotecan-bound ABCG2 | ||||||
| Method | Electron microscopy | Resolution | 3.39 Å | Mutation | No | [1] |
| 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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| PDB ID: 7OJI ABCG2 topotecan turnover-2 state | ||||||
| Method | Electron microscopy | Resolution | 3.40 Å | Mutation | No | [2] |
| 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural Basis of Drug Recognition by the Multidrug Transporter ABCG2. J Mol Biol. 2021 Jun 25;433(13):166980. | ||||
| REF 2 | Structures of ABCG2 under turnover conditions reveal a key step in the drug transport mechanism. Nat Commun. 2021 Jul 19;12(1):4376. | ||||
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