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 | Cholesterol | Ligand Info | |||
| Canonical SMILES | CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C | ||||
| InChI | 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 | ||||
| InChIKey | HVYWMOMLDIMFJA-DPAQBDIFSA-N | ||||
| PubChem Compound ID | 5997 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6S7P Nucleotide bound ABCB4 | ||||||
| Method | Electron microscopy | Resolution | 3.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
VLTLFRYSDW
51 QDKLFMSLGT61 IMAIAHGSGL71 PLMMIVFGEM81 TDKPGKILEE111 EMTRYAYYYS 121 GLGAGVLVAA131 YIQVSFWTLA141 AGRQIRKIRQ151 KFFHAILRQE161 IGWFDINDTT 171 ELNTRLTDDI181 SKISEGIGDK191 VGMFFQAVAT201 FFAGFIVGFI211 RGWKLTLVIM 221 AISPILGLSA231 AVWAKILSAF241 SDKELAAYAK251 AGAVAEEALG261 AIRTVIAFGG 271 QNKELERYQK281 HLENAKEIGI291 KKAISANISM301 GIAFLLIYAS311 YALAFWYGST 321 LVISKEYTIG331 NAMTVFFSIL341 IGAFSVGQAA351 PCIDAFANAR361 GAAYVIFDII 371 DNNPKIDSFS381 ERGHKPDSIK391 GNLEFNDVHF401 SYPSRANVKI411 LKGLNLKVQS 421 GQTVALVGSS431 GCGKSTTVQL441 IQRLYDPDEG451 TINIDGQDIR461 NFNVNYLREI 471 IGVVSQEPVL481 FSTTIAENIC491 YGRGNVTMDE501 IKKAVKEANA511 YEFIMKLPQK 521 FDTLVGERGA531 QLSGGQKQRI541 AIARALVRNP551 KILLLDQATS561 ALDTESEAEV 571 QAALDKAREG581 RTTIVIAHRL591 STVRNADVIA601 GFEDGVIVEQ611 GSHSELMKKE 621 GVYFKLVNVP693 PVSFLKVLKL703 NKTEWPYFVV713 GTVCAIANGG723 LQPAFSVIFS 733 EIIAIFGPGD743 DAVKQQKCNI753 FSLIFLFLGI763 ISFFTFFLQG773 FTFGKAGEIL 783 TRRLRSMAFK793 AMLRQDMSWF803 DDHKNSTGAL813 STRLATDAAQ823 VQGATGTRLA 833 LIAQNIANLG843 TGIIISFIYG853 WQLTLLLLAV863 VPIIAVSGIV873 EMKLLAGNAK 883 RDKKELEAAG893 KIATEAIENI903 RTVVSLTQER913 KFESMYVEKL923 YGPYRNSVQK 933 AHIYGITFSI943 SQAFMYFSYA953 GCFRFGAYLI963 VNGHMRFRDV973 ILVFSAIVFG 983 AVALGHASSF993 APDYAKAKLS1003 AAHLFMLFER1013 QPLIDSYSEE1023 GLKPDKFEGN 1033 ITFNEVVFNY1043 PTRANVPVLQ1053 GLSLEVKKGQ1063 TLALVGSSGC1073 GKSTVVQLLE 1083 RFYDPLAGTV1093 LLDGQEAKKL1103 NVQWLRAQLG1113 IVSQEPILFD1123 CSIAENIAYG 1133 DNSRVVSQDE1143 IVSAAKAANI1153 HPFIETLPHK1163 YETRVGDKGT1173 QLSGGQKQRI 1183 AIARALIRQP1193 QILLLDQATS1203 ALDTESEKVV1213 QEALDKAREG1223 RTCIVIAHRL 1233 STIQNADLIV1243 VFQNGRVK
|
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|
|
GLN52
3.576
LEU55
3.731
PHE56
3.732
LEU59
3.639
MET63
4.065
ALA66
3.342
HIS67
4.056
SER69
4.276
GLY70
4.446
LEU73
3.377
MET74
4.133
ILE76
3.645
VAL77
3.728
THR114
3.876
ALA117
4.083
TYR118
4.250
TYR119
4.192
SER121
3.517
LEU123
4.187
GLY126
3.716
VAL127
4.254
LEU128
4.453
VAL129
4.315
ALA130
3.604
TYR132
4.353
ILE133
4.280
PHE137
3.608
LEU140
3.956
ILE223
4.418
LEU307
3.765
ALA310
3.913
SER311
4.562
ALA313
4.129
LEU314
3.762
TRP317
4.440
ILE719
4.576
ALA720
3.657
GLY723
4.096
LEU724
3.728
ALA727
3.967
VAL730
4.140
ILE731
4.159
GLU734
4.237
ASN752
4.216
PHE754
3.946
SER755
3.126
LEU756
3.723
ILE757
3.724
LEU759
4.104
LEU842
4.027
ILE846
4.660
LEU859
4.420
VAL863
3.689
VAL864
4.200
ILE867
3.806
ALA868
4.174
GLY871
4.304
ILE872
3.709
MET875
3.981
TYR927
4.509
ARG928
4.903
VAL931
4.770
HIS935
3.717
PHE947
3.886
MET948
4.355
PHE950
3.582
SER951
3.995
ALA953
3.978
GLY954
3.907
ARG957
3.434
PHE958
3.786
TYR961
3.606
LEU987
3.758
TYR997
4.759
|
|||||
| 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 | [2] |
| 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
|
|||||
|
|
ILE65
3.688
SER69
3.545
LEU73
3.597
ILE76
3.983
THR114
4.371
ALA117
4.144
TYR118
3.606
SER121
3.379
LEU128
4.261
ALA200
4.446
PHE203
3.985
ALA204
3.793
ILE207
3.456
VAL208
3.550
ILE211
3.547
ARG212
4.091
ILE223
4.165
ILE226
3.449
LEU307
3.791
ALA310
3.571
SER311
3.457
ALA313
4.880
LEU314
3.772
TRP317
3.817
ALA720
3.443
GLY723
4.485
LEU724
3.486
ALA727
4.158
VAL730
3.386
ILE731
4.246
GLU734
3.936
ASN752
2.647
PHE754
4.398
SER755
4.085
LEU756
3.881
ILE757
3.411
LEU759
3.539
LEU761
4.051
ILE764
3.624
ARG831
4.273
LEU834
3.796
ILE835
3.751
ASN838
3.924
ILE839
3.615
LEU842
4.093
GLY843
4.469
ILE846
3.559
ILE847
3.606
PHE850
4.784
LEU859
4.083
LEU861
3.497
VAL864
4.234
PRO865
3.806
ALA868
4.877
VAL869
4.506
ILE872
3.463
ILE943
3.535
PHE947
3.885
PHE950
3.555
ALA953
4.498
GLY954
3.927
ARG957
3.140
PHE958
3.390
TYR961
3.642
LEU987
3.721
SER991
3.353
|
|||||
| 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 | [2] |
| 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
|
|||||
|
|
ILE65
4.781
ALA66
3.183
SER69
4.366
LEU73
4.415
ILE76
4.998
THR114
3.809
ALA117
3.945
TYR118
3.847
TYR119
3.935
SER121
2.991
GLY122
3.417
LEU123
4.180
GLY126
4.260
LEU128
4.383
ALA200
4.869
PHE203
3.490
ALA204
4.176
ILE207
3.637
VAL208
3.591
ILE211
3.346
ARG212
3.764
VAL219
3.952
ALA222
4.608
ILE223
3.869
LEU307
4.504
ALA310
3.858
ALA313
4.378
LEU314
3.708
TRP317
3.475
TYR318
3.427
THR321
4.635
ASN752
3.625
SER755
4.324
LEU756
3.775
LEU759
3.077
LEU859
3.713
VAL863
3.571
ILE943
4.491
PHE947
3.835
PHE950
3.363
SER951
4.300
GLY954
3.734
ARG957
3.566
PHE958
4.398
TYR961
3.348
|
|||||
| PDB ID: 7NIU Nanodisc reconstituted human ABCB4 in complex with 4B1-Fab and QA2-Fab (apo-inward-open conformation) | ||||||
| Method | Electron microscopy | Resolution | 4.20 Å | Mutation | No | [2] |
| PDB Sequence |
TLFRYSDWQD
53 KLFMSLGTIM63 AIAHGSGLPL73 MMIVFGEMTD83 KFVDTAGNFG106 KILEEEMTRY 116 AYYYSGLGAG126 VLVAAYIQVS136 FWTLAAGRQI146 RKIRQKFFHA156 ILRQEIGWFD 166 INDTTELNTR176 LTDDISKISE186 GIGDKVGMFF196 QAVATFFAGF206 IVGFIRGWKL 216 TLVIMAISPI226 LGLSAAVWAK236 ILSAFSDKEL246 AAYAKAGAVA256 EEALGAIRTV 266 IAFGGQNKEL276 ERYQKHLENA286 KEIGIKKAIS296 ANISMGIAFL306 LIYASYALAF 316 WYGSTLVISK326 EYTIGNAMTV336 FFSILIGAFS346 VGQAAPCIDA356 FANARGAAYV 366 IFDIIDNNPK376 IDSFSERGHK386 PDSIKGNLEF396 NDVHFSYPSR406 ANVKILKGLN 416 LKVQSGQTVA426 LVGSSGCGKS436 TTVQLIQRLY446 DPDEGTINID456 GQDIRNFNVN 466 YLREIIGVVS476 QEPVLFSTTI486 AENICYGRGN496 VTMDEIKKAV506 KEANAYEFIM 516 KLPQKFDTLV526 GERGAQLSGG536 QKQRIAIARA546 LVRNPKILLL556 DEATSALDTE 566 SEAEVQAALD576 KAREGRTTIV586 IAHRLSTVRN596 ADVIAGFEDG606 VIVEQGSHSE 616 LMKKEGVYFK626 LVNVPPVSFL698 KVLKLNKTEW708 PYFVVGTVCA718 IANGGLQPAF 728 SVIFSEIIAI738 FGPGDDAVKQ748 QKCNIFSLIF758 LFLGIISFFT768 FFLQGFTFGK 778 AGEILTRRLR788 SMAFKAMLRQ798 DMSWFDDHKN808 STGALSTRLA818 TDAAQVQGAT 828 GTRLALIAQN838 IANLGTGIII848 SFIYGWQLTL858 LLLAVVPIIA868 VSGIVEMKLL 878 AGNAKRDKKE888 LEAAGKIATE898 AIENIRTVVS908 LTQERKFESM918 YVEKLYGPYR 928 NSVQKAHIYG938 ITFSISQAFM948 YFSYAGCFRF958 GAYLIVNGHM968 RFRDVILVFS 978 AIVFGAVALG988 HASSFAPDYA998 KAKLSAAHLF1008 MLFERQPLID1018 SYSEEGLKPD 1028 KFEGNITFNE1038 VVFNYPTRAN1048 VPVLQGLSLE1058 VKKGQTLALV1068 GSSGCGKSTV 1078 VQLLERFYDP1088 LAGTVLLDGQ1098 EAKKLNVQWL1108 RAQLGIVSQE1118 PILFDCSIAE 1128 NIAYGDNSRV1138 VSQDEIVSAA1148 KAANIHPFIE1158 TLPHKYETRV1168 GDKGTQLSGG 1178 QKQRIAIARA1188 LIRQPQILLL1198 DEATSALDTE1208 SEKVVQEALD1218 KAREGRTCIV 1228 IAHRLSTIQN1238 ADLIVVFQNG1248 RVK
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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 .CLR or .CLR2 or .CLR3 or :3CLR;style chemicals stick;color identity;select .A:306 or .A:307 or .A:310 or .A:313 or .A:314 or .A:317 or .A:720 or .A:723 or .A:724 or .A:727 or .A:730 or .A:731 or .A:734 or .A:752 or .A:755 or .A:756 or .A:757 or .A:759 or .A:761 or .A:764; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU306
4.183
LEU307
3.857
ALA310
3.387
ALA313
3.685
LEU314
3.563
TRP317
3.533
ALA720
4.810
GLY723
4.099
LEU724
4.095
ALA727
3.709
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of the human lipid exporter ABCB4 in a lipid environment. Nat Struct Mol Biol. 2020 Jan;27(1):62-70. | ||||
| REF 2 | 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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