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 | Adenosine triphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | ZKHQWZAMYRWXGA-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 5957 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6HBU Cryo-EM structure of the ABCG2 E211Q mutant bound to ATP and Magnesium | ||||||
| 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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| PDB ID: 6HZM Cryo-EM structure of the ABCG2 E211Q mutant bound to ATP and Magnesium (alternative placement of Magnesium into the cryo-EM density) | ||||||
| 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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| PDB ID: 7OJH ABCG2 topotecan turnover-1 state | ||||||
| Method | Electron microscopy | Resolution | 3.10 Å | Mutation | No | [2] |
| 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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| PDB ID: 7OJ8 ABCG2 E1S turnover-2 state | ||||||
| Method | Electron microscopy | Resolution | 3.40 Å | Mutation | No | [2] |
| 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 FFLDIINGDK 326 PLIEKLAEIY336 VNSSFYKETK346 AELHQLSISY369 TTSFCHQLRW379 VSKRSFKNLL 389 GNPQASIAQI399 IVTVVLGLVI409 GAIYFGLKND419 STGIQNRAGV429 LFFLTTNQCF 439 SSVSAVELFV449 VEKKLFIHEY459 ISGYYRVSSY469 FLGKLLSDLL479 PMRMLPSIIF 489 TCIVYFMLGL499 KPKADAFFVM509 MFTLMMVAYS519 ASSMALAIAA529 GQSVVSVATL 539 LMTICFVFMM549 IFSGLLVNLT559 TIASWLSWLQ569 YFSIPRYGFT579 ALQHNEFLGQ 589 NFCPGLNATG599 NNPCNYATCT609 GEEYLVKQGI619 DLSPWGLWKN629 HVALACMIVI 639 FLTIAYLKLL649 FLKKY
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:46 or .A:48 or .A:61 or .A:63 or .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:97 or .A:126 or .A:210 or .A:211 or .A:243; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:46 or .A:61 or .A:63 or .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:87 or .A:88 or .A:97 or .A:126 or .A:210 or .A:211 or .A:243; 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 | 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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