Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Vincristine | Ligand Info | |||||
| Structure Description | Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and vincristine | PDB:7A69 | ||||
| Method | Electron microscopy | Resolution | 3.20 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
|
|||||
|
|
LEU65
3.793
MET68
3.612
MET69
3.396
PHE303
4.293
ILE306
3.793
TYR310
3.320
PHE336
4.616
LEU339
3.662
ILE340
3.973
PHE343
3.401
SER344
3.315
|
|||||
| Ligand Name: Taxol | Ligand Info | |||||
| Structure Description | Nanodisc reconstituted human ABCB1 in complex with UIC2 fab and taxol | PDB:6QEX | ||||
| Method | Electron microscopy | Resolution | 3.60 Å | Mutation | Yes | [2] |
| 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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|
|
LEU65
4.516
MET68
4.100
MET69
3.545
TRP232
3.891
PHE303
4.008
ILE306
4.010
TYR307
3.152
TYR310
2.871
PHE336
3.122
LEU339
3.727
ILE340
3.341
PHE343
3.396
SER344
3.222
|
|||||
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Molecular structure of human P-glycoprotein in the ATP-bound, outward-facing conformation | PDB:6C0V | ||||
| Method | Electron microscopy | Resolution | 3.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
SVFSMFRYSN
44 WLDKLYMVVG54 TLAAIIHGAG64 LPLMMLVFGE74 MTDIFAMNLE108 EDMTRYAYYY 118 SGIGAGVLVA128 AYIQVSFWCL138 AAGRQIHKIR148 KQFFHAIMRQ158 EIGWFDVHDV 168 GELNTRLTDD178 VSKINEGIGD188 KIGMFFQSMA198 TFFTGFIVGF208 TRGWKLTLVI 218 LAISPVLGLS228 AAVWAKILSS238 FTDKELLAYA248 KAGAVAEEVL258 AAIRTVIAFG 268 GQKKELERYN278 KNLEEAKRIG288 IKKAITANIS298 IGAAFLLIYA308 SYALAFWYGT 318 TLVLSGEYSI328 GQVLTVFFSV338 LIGAFSVGQA348 SPSIEAFANA358 RGAAYEIFKI 368 IDNKPSIDSY378 SKSGHKPDNI388 KGNLEFRNVH398 FSYPSRKEVK408 ILKGLNLKVQ 418 SGQTVALVGN428 SGCGKSTTVQ438 LMQRLYDPTE448 GMVSVDGQDI458 RTINVRFLRE 468 IIGVVSQEPV478 LFATTIAENI488 RYGRENVTMD498 EIEKAVKEAN508 AYDFIMKLPH 518 KFDTLVGERG528 AQLSGGQKQR538 IAIARALVRN548 PKILLLDQAT558 SALDTESEAV 568 VQVALDKARK578 GRTTIVIAHR588 LSTVRNADVI598 AGFDDGVIVE608 KGNHDELMKE 618 KGIYFKLVTM628 QTVSFWRIMK702 LNLTEWPYFV712 VGVFCAIING722 GLQPAFAIIF 732 SKIIGVFTRI742 DDPETKRQNS752 NLFSLLFLAL762 GIISFITFFL772 QGFTFGKAGE 782 ILTKRLRYMV792 FRSMLRQDVS802 WFDDPKNTTG812 ALTTRLANDA822 AQVKGAIGSR 832 LAVITQNIAN842 LGTGIIISFI852 YGWQLTLLLL862 AIVPIIAIAG872 VVEMKMLSGQ 882 ALKDKKELEG892 SGKIATEAIE902 NFRTVVSLTQ912 EQKFEHMYAQ922 SLQVPYRNSL 932 RKAHIFGITF942 SFTQAMMYFS952 YAGCFRFGAY962 LVAHKLMSFE972 DVLLVFSAVV 982 FGAMAVGQVS992 SFAPDYAKAK1002 ISAAHIIMII1012 EKTPLIDSYS1022 TEGLMPNTLE 1032 GNVTFGEVVF1042 NYPTRPDIPV1052 LQGLSLEVKK1062 GQTLALVGSS1072 GCGKSTVVQL 1082 LERFYDPLAG1092 KVLLDGKEIK1102 RLNVQWLRAH1112 LGIVSQEPIL1122 FDCSIAENIA 1132 YGDNSRVVSQ1142 EEIVRAAKEA1152 NIHAFIESLP1162 NKYSTKVGDK1172 GTQLSGGQKQ 1182 RIAIARALVR1192 QPHILLLDQA1202 TSALDTESEK1212 VVQEALDKAR1222 EGRTCIVIAH 1232 RLSTIQNADL1242 IVVFQNGRVK1252 EHGTHQQLLA1262 QKGIYFSMVS1272 VQAG |
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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:164 or .A:262 or .A:401 or .A:403 or .A:404 or .A:409 or .A:428 or .A:429 or .A:430 or .A:431 or .A:432 or .A:433 or .A:434 or .A:435 or .A:438 or .A:444 or .A:475 or .A:529 or .A:530 or .A:531 or .A:532 or .A:533 or .A:534 or .A:535 or .A:556 or .A:587 or .A:805 or .A:905 or .A:1044 or .A:1046 or .A:1047 or .A:1052 or .A:1071 or .A:1072 or .A:1073 or .A:1074 or .A:1075 or .A:1076 or .A:1077 or .A:1078 or .A:1087 or .A:1118 or .A:1157 or .A:1174 or .A:1175 or .A:1176 or .A:1177 or .A:1178 or .A:1179 or .A:1180 or .A:1201 or .A:1232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP164
3.537
ARG262
4.379
TYR401
3.335
SER403
4.602
ARG404
2.901
ILE409
3.217
ASN428
3.798
SER429
2.669
GLY430
3.441
CYS431
3.951
GLY432
3.486
LYS433
2.722
SER434
2.795
THR435
2.708
GLN438
4.959
TYR444
4.104
GLN475
2.898
ALA529
4.838
GLN530
3.125
LEU531
3.754
SER532
3.352
GLY533
3.363
GLY534
3.283
GLN535
3.101
GLN556
4.244
HIS587
4.203
ASP805
4.102
ARG905
3.477
TYR1044
3.124
THR1046
2.920
ARG1047
2.710
VAL1052
3.805
SER1071
4.628
SER1072
2.727
GLY1073
3.227
CYS1074
3.813
GLY1075
3.506
LYS1076
2.568
SER1077
2.514
THR1078
3.031
TYR1087
3.813
GLN1118
2.917
PHE1157
3.888
THR1174
4.312
GLN1175
3.049
LEU1176
4.011
SER1177
2.955
GLY1178
3.727
GLY1179
3.422
GLN1180
3.211
GLN1201
4.287
HIS1232
4.974
|
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| Ligand Name: Cholesterol | Ligand Info | |||||
| Structure Description | Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and vincristine | PDB:7A69 | ||||
| Method | Electron microscopy | Resolution | 3.20 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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|
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:59 or .A:63 or .A:67 or .A:70 or .A:108 or .A:112 or .A:115 or .A:116 or .A:119 or .A:198 or .A:201 or .A:202 or .A:205 or .A:206 or .A:209 or .A:210 or .A:212 or .A:213 or .A:216 or .A:217 or .A:219 or .A:220 or .A:221 or .A:223 or .A:224 or .A:305 or .A:308 or .A:309 or .A:311 or .A:312 or .A:315 or .A:316 or .A:753 or .A:756 or .A:757 or .A:760 or .A:835 or .A:836 or .A:839 or .A:840 or .A:843 or .A:844 or .A:847 or .A:848 or .A:860 or .A:862 or .A:864 or .A:865 or .A:866 or .A:869 or .A:870 or .A:873 or .A:944 or .A:948 or .A:951 or .A:954 or .A:955 or .A:956 or .A:958 or .A:959 or .A:962 or .A:988 or .A:992; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE59
4.374
ALA63
3.996
LEU67
4.114
LEU70
4.198
GLU108
4.219
THR112
4.190
ALA115
4.497
TYR116
3.356
SER119
4.119
ALA198
4.054
PHE201
3.651
THR202
3.668
ILE205
3.954
VAL206
3.546
THR209
3.428
ARG210
4.344
TRP212
4.343
LYS213
3.395
LEU216
3.525
VAL217
4.052
LEU219
3.238
ALA220
3.314
ILE221
3.422
PRO223
4.090
VAL224
4.197
LEU305
4.073
ALA308
3.796
SER309
4.256
ALA311
3.923
LEU312
3.759
TRP315
3.490
TYR316
3.702
ASN753
3.955
SER756
3.227
LEU757
3.739
LEU760
3.750
VAL835
4.343
ILE836
4.425
ASN839
3.321
ILE840
3.922
LEU843
3.084
GLY844
3.791
ILE847
4.030
ILE848
3.615
LEU860
3.711
LEU862
3.216
ILE864
4.384
VAL865
3.750
PRO866
4.510
ALA869
3.309
ILE870
4.388
VAL873
4.381
PHE944
4.402
MET948
4.415
PHE951
3.753
ALA954
4.645
GLY955
3.378
CYS956
4.930
ARG958
3.583
PHE959
4.123
TYR962
3.834
VAL988
4.276
SER992
3.240
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: LY335979 | Ligand Info | |||||
| Structure Description | Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and zosuquidar | PDB:7A6F | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZQU or .ZQU2 or .ZQU3 or :3ZQU;style chemicals stick;color identity;select .A:65 or .A:68 or .A:69 or .A:229 or .A:232 or .A:233 or .A:236 or .A:299 or .A:302 or .A:303 or .A:306 or .A:310 or .A:336 or .A:339 or .A:340 or .A:343 or .A:344 or .A:346 or .A:347 or .A:721 or .A:725 or .A:770 or .A:838 or .A:875 or .A:876 or .A:879 or .A:949 or .A:950 or .A:953 or .A:983 or .A:986 or .A:987 or .A:990 or .A:991 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Elacridar | Ligand Info | |||||
| Structure Description | Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and elacridar | PDB:7A6C | ||||
| Method | Electron microscopy | Resolution | 3.60 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R0Z or .R0Z2 or .R0Z3 or :3R0Z;style chemicals stick;color identity;select .A:65 or .A:68 or .A:69 or .A:72 or .A:232 or .A:235 or .A:236 or .A:239 or .A:299 or .A:303 or .A:306 or .A:307 or .A:310 or .A:336 or .A:339 or .A:340 or .A:343 or .A:725 or .A:728 or .A:732 or .A:770 or .A:773 or .A:835 or .A:838 or .A:875 or .A:946 or .A:949 or .A:950 or .A:953 or .A:979 or .A:983 or .A:986 or .A:990 or .A:991 or .A:994; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU65
3.840
MET68
4.754
MET69
3.696
PHE72
4.764
TRP232
2.972
ILE235
4.312
LEU236
3.605
PHE239
2.996
ILE299
3.866
PHE303
3.530
ILE306
3.855
TYR307
4.596
TYR310
3.571
PHE336
3.528
LEU339
4.215
ILE340
4.158
PHE343
3.546
GLN725
3.615
|
|||||
| Ligand Name: Tariquidar | Ligand Info | |||||
| Structure Description | Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and tariquidar | PDB:7A6E | ||||
| Method | Electron microscopy | Resolution | 3.60 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R1H or .R1H2 or .R1H3 or :3R1H;style chemicals stick;color identity;select .A:65 or .A:68 or .A:69 or .A:72 or .A:232 or .A:236 or .A:239 or .A:296 or .A:299 or .A:303 or .A:306 or .A:307 or .A:310 or .A:336 or .A:339 or .A:340 or .A:343 or .A:344 or .A:347 or .A:725 or .A:728 or .A:732 or .A:770 or .A:773 or .A:774 or .A:777 or .A:831 or .A:835 or .A:875 or .A:876 or .A:879 or .A:946 or .A:949 or .A:950 or .A:953 or .A:975 or .A:978 or .A:979 or .A:983 or .A:986 or .A:990 or .A:991 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU65
2.675
MET68
4.439
MET69
3.503
PHE72
3.461
TRP232
3.132
LEU236
4.464
PHE239
4.777
ASN296
4.276
ILE299
3.767
PHE303
3.692
ILE306
3.637
TYR307
2.970
TYR310
2.978
PHE336
3.093
LEU339
4.453
ILE340
4.068
PHE343
3.694
SER344
4.569
GLN347
2.513
GLN725
2.287
PHE728
3.192
PHE732
4.353
|
|||||
| Ligand Name: 1,2-Distearoyl-sn-glycero-3-phosphoethanolamine | Ligand Info | |||||
| Structure Description | Nanodisc reconstituted human ABCB1 in complex with UIC2 fab and taxol | PDB:6QEX | ||||
| Method | Electron microscopy | Resolution | 3.60 Å | Mutation | Yes | [2] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3PE or .3PE2 or .3PE3 or :33PE;style chemicals stick;color identity;select .A:36 or .A:37 or .A:40 or .A:48 or .A:51 or .A:52 or .A:55 or .A:56 or .A:59 or .A:190 or .A:193 or .A:194 or .A:197 or .A:200 or .A:201 or .A:204 or .A:219 or .A:222 or .A:223 or .A:226 or .A:227 or .A:230 or .A:345 or .A:349 or .A:352 or .A:355; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide | Ligand Info | |||||
| Structure Description | Encequidar-bound human P-glycoprotein in complex with UIC2-Fab | PDB:7O9W | ||||
| Method | Electron microscopy | Resolution | 3.50 Å | Mutation | Yes | [4] |
| PDB Sequence |
PTVSVFSMFR
41 YSNWLDKLYM51 VVGTLAAIIH61 GAGLPLMMLV71 FGEMTDIFAN81 AGNLEDLMSF 104 MNLEEDMTRY114 AYYYSGIGAG124 VLVAAYIQVS134 FWCLAAGRQI144 HKIRKQFFHA 154 IMRQEIGWFD164 VHDVGELNTR174 LTDDVSKINE184 GIGDKIGMFF194 QSMATFFTGF 204 IVGFTRGWKL214 TLVILAISPV224 LGLSAAVWAK234 ILSSFTDKEL244 LAYAKAGAVA 254 EEVLAAIRTV264 IAFGGQKKEL274 ERYNKNLEEA284 KRIGIKKAIT294 ANISIGAAFL 304 LIYASYALAF314 WYGTTLVLSG324 EYSIGQVLTV334 FFSVLIGAFS344 VGQASPSIEA 354 FANARGAAYE364 IFKIIDNKPS374 IDSYSKSGHK384 PDNIKGNLEF394 RNVHFSYPSR 404 KEVKILKGLN414 LKVQSGQTVA424 LVGNSGCGKS434 TTVQLMQRLY444 DPTEGMVSVD 454 GQDIRTINVR464 FLREIIGVVS474 QEPVLFATTI484 AENIRYGREN494 VTMDEIEKAV 504 KEANAYDFIM514 KLPHKFDTLV524 GERGAQLSGG534 QKQRIAIARA544 LVRNPKILLL 554 DEATSALDTE564 SEAVVQVALD574 KARKGRTTIV584 IAHRLSTVRN594 ADVIAGFDDG 604 VIVEKGNHDE614 LMKEKGIYFK624 LVTMQTPVSF697 WRIMKLNLTE707 WPYFVVGVFC 717 AIINGGLQPA727 FAIIFSKIIG737 VFTRIDDPET747 KRQNSNLFSL757 LFLALGIISF 767 ITFFLQGFTF777 GKAGEILTKR787 LRYMVFRSML797 RQDVSWFDDP807 KNTTGALTTR 817 LANDAAQVKG827 AIGSRLAVIT837 QNIANLGTGI847 IISFIYGWQL857 TLLLLAIVPI 867 IAIAGVVEMK877 MLSGQALKDK887 KELEGAGKIA897 TEAIENFRTV907 VSLTQEQKFE 917 HMYAQSLQVP927 YRNSLRKAHI937 FGITFSFTQA947 MMYFSYAGCF957 RFGAYLVAHK 967 LMSFEDVLLV977 FSAVVFGAMA987 VGQVSSFAPD997 YAKAKISAAH1007 IIMIIEKTPL 1017 IDSYSTEGLM1027 PNTLEGNVTF1037 GEVVFNYPTR1047 PDIPVLQGLS1057 LEVKKGQTLA 1067 LVGSSGCGKS1077 TVVQLLERFY1087 DPLAGKVLLD1097 GKEIKRLNVQ1107 WLRAHLGIVS 1117 QEPILFDCSI1127 AENIAYGDNS1137 RVVSQEEIVR1147 AAKEANIHAF1157 IESLPNKYST 1167 KVGDKGTQLS1177 GGQKQRIAIA1187 RALVRQPHIL1197 LLDEATSALD1207 TESEKVVQEA 1217 LDKAREGRTC1227 IVIAHRLSTI1237 QNADLIVVFQ1247 NGRVKEHGTH1257 QQLLAQKGIY 1267 FSMVSVQAG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V5Q or .V5Q2 or .V5Q3 or :3V5Q;style chemicals stick;color identity;select .A:65 or .A:68 or .A:69 or .A:72 or .A:232 or .A:239 or .A:296 or .A:299 or .A:303 or .A:306 or .A:307 or .A:310 or .A:336 or .A:339 or .A:340 or .A:343 or .A:344 or .A:347 or .A:724 or .A:725 or .A:728 or .A:732 or .A:770 or .A:875 or .A:876 or .A:879 or .A:946 or .A:949 or .A:950 or .A:953 or .A:975 or .A:979 or .A:983 or .A:986 or .A:987 or .A:990 or .A:991 or .A:994; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU65
3.571
MET68
4.280
MET69
3.440
PHE72
3.681
TRP232
3.287
PHE239
3.291
ASN296
4.673
ILE299
4.868
PHE303
3.768
ILE306
3.718
TYR307
2.955
TYR310
2.891
PHE336
3.076
LEU339
4.001
ILE340
4.723
PHE343
3.493
SER344
4.272
GLN347
2.438
LEU724
4.834
|
|||||
| 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 | Structural insight into substrate and inhibitor discrimination by human P-glycoprotein. Science. 2019 Feb 15;363(6428):753-756. | ||||
| REF 3 | Molecular structure of human P-glycoprotein in the ATP-bound, outward-facing conformation. Science. 2018 Feb 23;359(6378):915-919. | ||||
| REF 4 | Discovery and Characterization of Potent Dual P-Glycoprotein and CYP3A4 Inhibitors: Design, Synthesis, Cryo-EM Analysis, and Biological Evaluations. J Med Chem. 2022 Jan 13;65(1):191-216. | ||||
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