Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T93062 | Target Info | |||
| Target Name | Multidrug resistance protein 3 (ABCB4) | ||||
| Synonyms | PGY3; MDR3; ATP-binding cassette sub-family B member 4; ABCB4 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | ABCB4 | ||||
| Biochemical Class | Acid anhydrides hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 1,2-Dilinoleoyl-SN-glycero-3-phosphocholine | Ligand Info | |||
| Canonical SMILES | CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC | ||||
| InChI | 1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 | ||||
| InChIKey | FVXDQWZBHIXIEJ-LNDKUQBDSA-N | ||||
| PubChem Compound ID | 5288075 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7NIV Nanodisc reconstituted human ABCB4 in complex with 4B1-Fab and QA2-Fab (phosphatidylcholine-bound, occluded conformation) | ||||||
| Method | Electron microscopy | Resolution | 3.60 Å | Mutation | No | [1] |
| PDB Sequence |
MIGVLTLFRY
48 SDWQDKLFMS58 LGTIMAIAHG68 SGLPLMMIVF78 GEMTDKFVDT88 AGNFGKILEE 111 EMTRYAYYYS121 GLGAGVLVAA131 YIQVSFWTLA141 AGRQIRKIRQ151 KFFHAILRQE 161 IGWFDINDTT171 ELNTRLTDDI181 SKISEGIGDK191 VGMFFQAVAT201 FFAGFIVGFI 211 RGWKLTLVIM221 AISPILGLSA231 AVWAKILSAF241 SDKELAAYAK251 AGAVAEEALG 261 AIRTVIAFGG271 QNKELERYQK281 HLENAKEIGI291 KKAISANISM301 GIAFLLIYAS 311 YALAFWYGST321 LVISKEYTIG331 NAMTVFFSIL341 IGAFSVGQAA351 PCIDAFANAR 361 GAAYVIFDII371 DNNPKIDSFS381 ERGHKPDSIK391 GNLEFNDVHF401 SYPSRANVKI 411 LKGLNLKVQS421 GQTVALVGSS431 GCGKSTTVQL441 IQRLYDPDEG451 TINIDGQDIR 461 NFNVNYLREI471 IGVVSQEPVL481 FSTTIAENIC491 YGRGNVTMDE501 IKKAVKEANA 511 YEFIMKLPQK521 FDTLVGERGA531 QLSGGQKQRI541 AIARALVRNP551 KILLLDEATS 561 ALDTESEAEV571 QAALDKAREG581 RTTIVIAHRL591 STVRNADVIA601 GFEDGVIVEQ 611 GSHSELMKKE621 GVYFKLVNVP693 PVSFLKVLKL703 NKTEWPYFVV713 GTVCAIANGG 723 LQPAFSVIFS733 EIIAIFGPGD743 DAVKQQKCNI753 FSLIFLFLGI763 ISFFTFFLQG 773 FTFGKAGEIL783 TRRLRSMAFK793 AMLRQDMSWF803 DDHKNSTGAL813 STRLATDAAQ 823 VQGATGTRLA833 LIAQNIANLG843 TGIIISFIYG853 WQLTLLLLAV863 VPIIAVSGIV 873 EMKLLAGNAK883 RDKKELEAAG893 KIATEAIENI903 RTVVSLTQER913 KFESMYVEKL 923 YGPYRNSVQK933 AHIYGITFSI943 SQAFMYFSYA953 GCFRFGAYLI963 VNGHMRFRDV 973 ILVFSAIVFG983 AVALGHASSF993 APDYAKAKLS1003 AAHLFMLFER1013 QPLIDSYSEE 1023 GLKPDKFEGN1033 ITFNEVVFNY1043 PTRANVPVLQ1053 GLSLEVKKGQ1063 TLALVGSSGC 1073 GKSTVVQLLE1083 RFYDPLAGTV1093 LLDGQEAKKL1103 NVQWLRAQLG1113 IVSQEPILFD 1123 CSIAENIAYG1133 DNSRVVSQDE1143 IVSAAKAANI1153 HPFIETLPHK1163 YETRVGDKGT 1173 QLSGGQKQRI1183 AIARALIRQP1193 QILLLDEATS1203 ALDTESEKVV1213 QEALDKAREG 1223 RTCIVIAHRL1233 STIQNADLIV1243 VFQNGRVK
|
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|
|
MET75
4.298
PHE78
3.455
SER230
4.925
ALA231
3.577
TRP234
3.399
PHE305
3.704
ILE308
3.587
TYR312
3.688
ALA315
3.896
PHE316
3.793
GLY319
3.133
SER320
4.589
VAL323
4.538
ALA333
4.125
MET334
3.213
PHE337
3.311
PHE338
3.755
LEU341
4.287
|
|||||
| PDB ID: 7NIW Nanodisc reconstituted human ABCB4 in complex with 4B1-Fab (posaconazole-bound, inward-open conformation) | ||||||
| Method | Electron microscopy | Resolution | 3.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
TLFRYSDWQD
53 KLFMSLGTIM63 AIAHGSGLPL73 MMIVFGEMTD83 KFVDTAGNFS93 FPVPGKILEE 111 EMTRYAYYYS121 GLGAGVLVAA131 YIQVSFWTLA141 AGRQIRKIRQ151 KFFHAILRQE 161 IGWFDINDTT171 ELNTRLTDDI181 SKISEGIGDK191 VGMFFQAVAT201 FFAGFIVGFI 211 RGWKLTLVIM221 AISPILGLSA231 AVWAKILSAF241 SDKELAAYAK251 AGAVAEEALG 261 AIRTVIAFGG271 QNKELERYQK281 HLENAKEIGI291 KKAISANISM301 GIAFLLIYAS 311 YALAFWYGST321 LVISKEYTIG331 NAMTVFFSIL341 IGAFSVGQAA351 PCIDAFANAR 361 GAAYVIFDII371 DNNPKIDSFS381 ERGHKPDSIK391 GNLEFNDVHF401 SYPSRANVKI 411 LKGLNLKVQS421 GQTVALVGSS431 GCGKSTTVQL441 IQRLYDPDEG451 TINIDGQDIR 461 NFNVNYLREI471 IGVVSQEPVL481 FSTTIAENIC491 YGRGNVTMDE501 IKKAVKEANA 511 YEFIMKLPQK521 FDTLVGERGA531 QLSGGQKQRI541 AIARALVRNP551 KILLLDQATS 561 ALDTESEAEV571 QAALDKAREG581 RTTIVIAHRL591 STVRNADVIA601 GFEDGVIVEQ 611 GSHSELMKKE621 GVYFKLVNAN691 VPPVSFLKVL701 KLNKTEWPYF711 VVGTVCAIAN 721 GGLQPAFSVI731 FSEIIAIFGP741 GDDAVKQQKC751 NIFSLIFLFL761 GIISFFTFFL 771 QGFTFGKAGE781 ILTRRLRSMA791 FKAMLRQDMS801 WFDDHKNSTG811 ALSTRLATDA 821 AQVQGATGTR831 LALIAQNIAN841 LGTGIIISFI851 YGWQLTLLLL861 AVVPIIAVSG 871 IVEMKLLAGN881 AKRDKKELEA891 AGKIATEAIE901 NIRTVVSLTQ911 ERKFESMYVE 921 KLYGPYRNSV931 QKAHIYGITF941 SISQAFMYFS951 YAGCFRFGAY961 LIVNGHMRFR 971 DVILVFSAIV981 FGAVALGHAS991 SFAPDYAKAK1001 LSAAHLFMLF1011 ERQPLIDSYS 1021 EEGLKPDKFE1031 GNITFNEVVF1041 NYPTRANVPV1051 LQGLSLEVKK1061 GQTLALVGSS 1071 GCGKSTVVQL1081 LERFYDPLAG1091 TVLLDGQEAK1101 KLNVQWLRAQ1111 LGIVSQEPIL 1121 FDCSIAENIA1131 YGDNSRVVSQ1141 DEIVSAAKAA1151 NIHPFIETLP1161 HKYETRVGDK 1171 GTQLSGGQKQ1181 RIAIARALIR1191 QPQILLLDQA1201 TSALDTESEK1211 VVQEALDKAR 1221 EGRTCIVIAH1231 RLSTIQNADL1241 IVVFQNGRVK1251
|
|||||
|
|
PHE206
4.566
ILE220
4.047
SER224
2.894
LEU227
3.923
TRP234
3.077
MET301
3.427
ALA304
4.549
PHE305
3.561
ILE308
3.397
TYR309
4.084
SER311
4.323
TYR312
3.018
ALA315
4.609
PHE316
3.892
MET334
3.092
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structures of ABCB4 provide insight into phosphatidylcholine translocation. Proc Natl Acad Sci U S A. 2021 Aug 17;118(33):e2106702118. | ||||
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