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 | 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 | |||
| Canonical SMILES | CC(C)CC1C2=C(CC3N1C(=O)C(NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC5CCCC5 | ||||
| InChI | 1S/C30H41N3O5/c1-17(2)14-24-27-21(20-11-10-19(15-23(20)31-27)37-18-8-6-7-9-18)16-25-28(35)32-22(29(36)33(24)25)12-13-26(34)38-30(3,4)5/h10-11,15,17-18,22,24-25,31H,6-9,12-14,16H2,1-5H3,(H,32,35)/t22-,24-,25-/m0/s1 | ||||
| InChIKey | MVNIRJAHJUCHLD-HVCNVCAESA-N | ||||
| PubChem Compound ID | 132990900 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6ETI Structure of inhibitor-bound ABCG2 | ||||||
| Method | Electron microscopy | Resolution | 3.10 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 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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| PDB ID: 6HIJ Cryo-EM structure of the human ABCG2-MZ29-Fab complex with cholesterol and PE lipids docked | ||||||
| Method | Electron microscopy | Resolution | 3.56 Å | Mutation | No | [1] |
| 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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| PDB ID: 6FFC Structure of an inhibitor-bound ABC transporter | ||||||
| Method | Electron microscopy | Resolution | 3.56 Å | Mutation | No | [1] |
| 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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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