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 | LY335979 | Ligand Info | |||
| Canonical SMILES | C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5C6C(C6(F)F)C7=CC=CC=C47 | ||||
| InChI | 1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1 | ||||
| InChIKey | IHOVFYSQUDPMCN-XAKVHENESA-N | ||||
| PubChem Compound ID | 3036703 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7A6F Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and zosuquidar | ||||||
| Method | Electron microscopy | Resolution | 3.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
PTVSVFSMFR
41 YSNWLDKLYM51 VVGTLAAIIH61 GAGLPLMMLV71 FGEMTDIFAN81 AGNLFMNLEE 109 DMTRYAYYYS119 GIGAGVLVAA129 YIQVSFWCLA139 AGRQIHKIRK149 QFFHAIMRQE 159 IGWFDVHDVG169 ELNTRLTDDV179 SKINEGIGDK189 IGMFFQSMAT199 FFTGFIVGFT 209 RGWKLTLVIL219 AISPVLGLSA229 AVWAKILSSF239 TDKELLAYAK249 AGAVAEEVLA 259 AIRTVIAFGG269 QKKELERYNK279 NLEEAKRIGI289 KKAITANISI299 GAAFLLIYAS 309 YALAFWYGTT319 LVLSGEYSIG329 QVLTVFFSVL339 IGAFSVGQAS349 PSIEAFANAR 359 GAAYEIFKII369 DNKPSIDSYS379 KSGHKPDNIK389 GNLEFRNVHF399 SYPSRKEVKI 409 LKGLNLKVQS419 GQTVALVGNS429 GCGKSTTVQL439 MQRLYDPTEG449 MVSVDGQDIR 459 TINVRFLREI469 IGVVSQEPVL479 FATTIAENIR489 YGRENVTMDE499 IEKAVKEANA 509 YDFIMKLPHK519 FDTLVGERGA529 QLSGGQKQRI539 AIARALVRNP549 KILLLDEATS 559 ALDTESEAVV569 QVALDKARKG579 RTTIVIAHRL589 STVRNADVIA599 GFDDGVIVEK 609 GNHDELMKEK619 GIYFKLVTMQ629 TPVSFWRIMK702 LNLTEWPYFV712 VGVFCAIING 722 GLQPAFAIIF732 SKIIGVFTRI742 DDPETKRQNS752 NLFSLLFLAL762 GIISFITFFL 772 QGFTFGKAGE782 ILTKRLRYMV792 FRSMLRQDVS802 WFDDPKNTTG812 ALTTRLANDA 822 AQVKGAIGSR832 LAVITQNIAN842 LGTGIIISFI852 YGWQLTLLLL862 AIVPIIAIAG 872 VVEMKMLSGQ882 ALKDKKELEG892 AGKIATEAIE902 NFRTVVSLTQ912 EQKFEHMYAQ 922 SLQVPYRNSL932 RKAHIFGITF942 SFTQAMMYFS952 YAGCFRFGAY962 LVAHKLMSFE 972 DVLLVFSAVV982 FGAMAVGQVS992 SFAPDYAKAK1002 ISAAHIIMII1012 EKTPLIDSYS 1022 TEGLMPNTLE1032 GNVTFGEVVF1042 NYPTRPDIPV1052 LQGLSLEVKK1062 GQTLALVGSS 1072 GCGKSTVVQL1082 LERFYDPLAG1092 KVLLDGKEIK1102 RLNVQWLRAH1112 LGIVSQEPIL 1122 FDCSIAENIA1132 YGDNSRVVSQ1142 EEIVRAAKEA1152 NIHAFIESLP1162 NKYSTKVGDK 1172 GTQLSGGQKQ1182 RIAIARALVR1192 QPHILLLDEA1202 TSALDTESEK1212 VVQEALDKAR 1222 EGRTCIVIAH1232 RLSTIQNADL1242 IVVFQNGRVK1252 EHGTHQQLLA1262 QKGIYFSMVS 1272 VQAG
|
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|
|
LEU65
3.180
MET68
4.970
MET69
4.626
ALA229
3.758
TRP232
3.792
ALA233
3.976
LEU236
3.946
ILE299
3.894
ALA302
4.545
PHE303
3.530
ILE306
3.194
TYR310
3.672
PHE336
3.266
LEU339
3.359
ILE340
3.548
PHE343
3.333
SER344
3.564
GLY346
4.900
|
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| PDB ID: 6FN1 Zosuquidar and UIC2 Fab complex of human-mouse chimeric ABCB1 (ABCB1HM) | ||||||
| Method | Electron microscopy | Resolution | 3.58 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 AG
|
|||||
|
|
LEU64
3.723
MET67
4.420
MET68
3.868
ALA228
4.252
TRP231
3.267
ALA232
3.551
LEU235
4.081
PHE302
3.474
ILE305
4.091
TYR306
4.863
TYR309
3.465
PHE335
3.877
LEU338
3.134
ILE339
3.353
PHE342
2.978
GLY345
4.651
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Cryo-EM structures reveal distinct mechanisms of inhibition of the human multidrug transporter ABCB1. Proc Natl Acad Sci U S A. 2020 Oct 20;117(42):26245-26253. | ||||
| 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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