Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T25258 | Target Info | |||
| Target Name | Multidrug resistance protein 1 (ABCB1) | ||||
| Synonyms | PGY1; P-glycoprotein 1; P-gp; Pgp; MDR1; CD243 antigen; CD243; ATP-binding cassette sub-family B member 1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | ABCB1 | ||||
| Biochemical Class | ABC transporter | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 1,2-Distearoyl-sn-glycero-3-phosphoethanolamine | Ligand Info | |||
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC | ||||
| InChI | 1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1 | ||||
| InChIKey | LVNGJLRDBYCPGB-LDLOPFEMSA-N | ||||
| PubChem Compound ID | 447078 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6QEX Nanodisc reconstituted human ABCB1 in complex with UIC2 fab and taxol | ||||||
| Method | Electron microscopy | Resolution | 3.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
PTVSVFSMFR
41 YSNWLDKLYM51 VVGTLAAIIH61 GAGLPLMMLV71 FGEMTDIFAN81 AGNLEDLMSN 91 ITNRSDINDT101 GFFMNLEEDM111 TRYAYYYSGI121 GAGVLVAAYI131 QVSFWCLAAG 141 RQIHKIRKQF151 FHAIMRQEIG161 WFDVHDVGEL171 NTRLTDDVSK181 INEGIGDKIG 191 MFFQSMATFF201 TGFIVGFTRG211 WKLTLVILAI221 SPVLGLSAAV231 WAKILSSFTD 241 KELLAYAKAG251 AVAEEVLAAI261 RTVIAFGGQK271 KELERYNKNL281 EEAKRIGIKK 291 AITANISIGA301 AFLLIYASYA311 LAFWYGTTLV321 LSGEYSIGQV331 LTVFFSVLIG 341 AFSVGQASPS351 IEAFANARGA361 AYEIFKIIDN371 KPSIDSYSKS381 GHKPDNIKGN 391 LEFRNVHFSY401 PSRKEVKILK411 GLNLKVQSGQ421 TVALVGNSGC431 GKSTTVQLMQ 441 RLYDPTEGMV451 SVDGQDIRTI461 NVRFLREIIG471 VVSQEPVLFA481 TTIAENIRYG 491 RENVTMDEIE501 KAVKEANAYD511 FIMKLPHKFD521 TLVGERGAQL531 SGGQKQRIAI 541 ARALVRNPKI551 LLLDEATSAL561 DTESEAVVQV571 ALDKARKGRT581 TIVIAHRLST 591 VRNADVIAGF601 DDGVIVEKGN611 HDELMKEKGI621 YFKLVTMQTP694 VSFWRIMKLN 704 LTEWPYFVVG714 VFCAIINGGL724 QPAFAIIFSK734 IIGVFTRIDD744 PETKRQNSNL 754 FSLLFLALGI764 ISFITFFLQG774 FTFGKAGEIL784 TKRLRYMVFR794 SMLRQDVSWF 804 DDPKNTTGAL814 TTRLANDAAQ824 VKGAIGSRLA834 VITQNIANLG844 TGIIISFIYG 854 WQLTLLLLAI864 VPIIAIAGVV874 EMKMLSGQAL884 KDKKELEGAG894 KIATEAIENF 904 RTVVSLTQEQ914 KFEHMYAQSL924 QVPYRNSLRK934 AHIFGITFSF944 TQAMMYFSYA 954 GCFRFGAYLV964 AHKLMSFEDV974 LLVFSAVVFG984 AMAVGQVSSF994 APDYAKAKIS 1004 AAHIIMIIEK1014 TPLIDSYSTE1024 GLMPNTLEGN1034 VTFGEVVFNY1044 PTRPDIPVLQ 1054 GLSLEVKKGQ1064 TLALVGSSGC1074 GKSTVVQLLE1084 RFYDPLAGKV1094 LLDGKEIKRL 1104 NVQWLRAHLG1114 IVSQEPILFD1124 CSIAENIAYG1134 DNSRVVSQEE1144 IVRAAKEANI 1154 HAFIESLPNK1164 YSTKVGDKGT1174 QLSGGQKQRI1184 AIARALVRQP1194 HILLLDEATS 1204 ALDTESEKVV1214 QEALDKAREG1224 RTCIVIAHRL1234 STIQNADLIV1244 VFQNGRVKEH 1254 GTHQQLLAQK1264 GIYFSMVSVQ1274 AG
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VAL36
4.061
PHE37
3.351
PHE40
3.193
LYS48
4.014
MET51
3.760
VAL52
4.228
THR55
3.793
LEU56
4.208
ILE59
3.758
ILE190
4.017
PHE193
3.621
PHE194
4.593
MET197
3.714
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| PDB ID: 6FN4 Apo form of UIC2 Fab complex of human-mouse chimeric ABCB1 (ABCB1HM) | ||||||
| Method | Electron microscopy | Resolution | 4.14 Å | Mutation | No | [2] |
| PDB Sequence |
PAVSVLTMFR
40 YAGWLDRLYM50 LVGTLAAIIH60 GVALPLMMLI70 FGEMTDIFAN80 AGNLEDLMSN 90 ITNRSDINDT100 GFFMNLEEDM110 TTYAYYYTGI120 GAGVLIVAYI130 QVSFWLLAAG 140 RQIHKIRQKF150 FHAIMNQEIG160 WFDVHDVGEL170 NTRLTDDVSK180 INEGIGDKIG 190 MFFQAMATFF200 GGFIIGFTRG210 WKLTLVILAI220 SPVLGLSAGI230 WAKILSSFTD 240 KELHAYAKAG250 AVAEEVLAAI260 RTVIAFGGQK270 KELERYNNNL280 EEAKRLGIKK 290 AITANISMGA300 AFLLIYASYA310 LAFWYGTTLV320 LSGEYSIGQV330 LTVFFSVLIG 340 AFSVGQASPN350 IEAFANARGA360 AYEVFKIIDN370 KPSIDSFSKS380 GHKPDNIQGN 390 LEFKNIHFSY400 PSRKEVQILK410 GLNLKVKSGQ420 TVALVGNSGA430 GKSTTVQLMQ 440 RLYDPLDGMV450 SIDGQDIRTI460 NVRYLREIIG470 VVSQEPVLFA480 TTIAENIRYG 490 REDVTMDEIE500 KAVKEANAYD510 FIMKLPHQFD520 TLVGERGAQL530 SGGQKQRIAI 540 ARALVRNPKI550 LLLDEATCAL560 DTESEAVVQA570 ALDKAREGRT580 TIVIAHRLST 590 VRNADVIAGF600 DGGVIVEQGN610 HDELMREKGI620 YFKLVMTQTP693 ASFWRILKLN 703 STEWPYFVVG713 IFVAIINGGL723 QPAFSVIFSK733 IIGVFTRIDD743 PETKRQNSNL 753 FSLLFLILGI763 ISFITFFLQG773 FTFGKAGEIL783 TKRLRYMVFK793 SMLRQDVSWF 803 DDPKNTTGAL813 TTRLANDAAQ823 VKGATGSRLA833 VIFQNIANLG843 TGIIISFIYG 853 WQLTLLLLAI863 VPIIAIAGVV873 EMKMLSGQAL883 KDKKELEGSG893 KIATEAIENF 903 RTVVSLTREQ913 KFETMYAQSL923 QIPYRNAMKK933 AHVFGITFSF943 TQAMMYFSYA 953 AAFRFGAYLV963 AHKLMSFEDV973 LLVFSAIVFG983 AMAVGQVSSF993 APDYAKATVS 1003 ASHIIRIIEK1013 TPEIDSYSTQ1023 GLKPNMLEGN1033 VQFSGVVFNY1043 PTRPSIPVLQ 1053 GLSLEVKKGQ1063 TLALVGSSGA1073 GKSTVVQLLE1083 RFYDPMAGSV1093 FLDGKEIKQL 1103 NVQWLRAQLG1113 IVSQEPILFD1123 TSIAENIAYG1133 DNSRVVSYEE1143 IVRAAKEANI 1153 HQFIDSLPDK1163 YNTRVGDKGT1173 QLSGGQKQRI1183 AIARALVRQP1193 HILLLDEATC 1203 ALDTESEKVV1213 QEALDKAREG1223 RTTIVIAHRL1233 STIQNADLIV1243 VIQNGKVKEH 1253 GTHQQLLAQK1263 GIYFSMVSVQ1273 A
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural insight into substrate and inhibitor discrimination by human P-glycoprotein. Science. 2019 Feb 15;363(6428):753-756. | ||||
| REF 2 | Structure of a zosuquidar and UIC2-bound human-mouse chimeric ABCB1. Proc Natl Acad Sci U S A. 2018 Feb 27;115(9):E1973-E1982. | ||||
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