Structure of PDB 6qex Chain A Binding Site BS11

Receptor Information
>6qex Chain A (length=1182) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVSVFSMFRYSNWLDKLYMVVGTLAAIIHGAGLPLMMLVFGEMTDIFAN
AGNLEDLMSNITNRSDINDTGFFMNLEEDMTRYAYYYSGIGAGVLVAAYI
QVSFWCLAAGRQIHKIRKQFFHAIMRQEIGWFDVHDVGELNTRLTDDVSK
INEGIGDKIGMFFQSMATFFTGFIVGFTRGWKLTLVILAISPVLGLSAAV
WAKILSSFTDKELLAYAKAGAVAEEVLAAIRTVIAFGGQKKELERYNKNL
EEAKRIGIKKAITANISIGAAFLLIYASYALAFWYGTTLVLSGEYSIGQV
LTVFFSVLIGAFSVGQASPSIEAFANARGAAYEIFKIIDNKPSIDSYSKS
GHKPDNIKGNLEFRNVHFSYPSRKEVKILKGLNLKVQSGQTVALVGNSGC
GKSTTVQLMQRLYDPTEGMVSVDGQDIRTINVRFLREIIGVVSQEPVLFA
TTIAENIRYGRENVTMDEIEKAVKEANAYDFIMKLPHKFDTLVGERGAQL
SGGQKQRIAIARALVRNPKILLLDEATSALDTESEAVVQVALDKARKGRT
TIVIAHRLSTVRNADVIAGFDDGVIVEKGNHDELMKEKGIYFKLVTMQTP
VSFWRIMKLNLTEWPYFVVGVFCAIINGGLQPAFAIIFSKIIGVFTRIDD
PETKRQNSNLFSLLFLALGIISFITFFLQGFTFGKAGEILTKRLRYMVFR
SMLRQDVSWFDDPKNTTGALTTRLANDAAQVKGAIGSRLAVITQNIANLG
TGIIISFIYGWQLTLLLLAIVPIIAIAGVVEMKMLSGQALKDKKELEGAG
KIATEAIENFRTVVSLTQEQKFEHMYAQSLQVPYRNSLRKAHIFGITFSF
TQAMMYFSYAGCFRFGAYLVAHKLMSFEDVLLVFSAVVFGAMAVGQVSSF
APDYAKAKISAAHIIMIIEKTPLIDSYSTEGLMPNTLEGNVTFGEVVFNY
PTRPDIPVLQGLSLEVKKGQTLALVGSSGCGKSTVVQLLERFYDPLAGKV
LLDGKEIKRLNVQWLRAHLGIVSQEPILFDCSIAENIAYGDNSRVVSQEE
IVRAAKEANIHAFIESLPNKYSTKVGDKGTQLSGGQKQRIAIARALVRQP
HILLLDEATSALDTESEKVVQEALDKAREGRTCIVIAHRLSTIQNADLIV
VFQNGRVKEHGTHQQLLAQKGIYFSMVSVQAG
Ligand information
Ligand IDTA1
InChIInChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
InChIKeyRCINICONZNJXQF-MZXODVADSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C
CACTVS 3.341CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C
OpenEye OEToolkits 1.5.0CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C
CACTVS 3.341CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C
ACDLabs 10.04O=C(c1ccccc1)NC(c2ccccc2)C(O)C(=O)OC5C(=C4C(OC(=O)C)C(=O)C7(C(C(OC(=O)c3ccccc3)C(O)(C4(C)C)C5)C6(OC(=O)C)C(OC6)CC7O)C)C
FormulaC47 H51 N O14
NameTAXOL
ChEMBLCHEMBL428647
DrugBankDB01229
ZINCZINC000096006020
PDB chain6qex Chain A Residue 1320 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6qex Structural insight into substrate and inhibitor discrimination by human P-glycoprotein.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		M69 Y307 Y310 F336 F343 S344 Q347 Q725 Q946 Y953 F983 M986 Q990
Binding residue
(residue number reindexed from 1)		M38 Y276 Y279 F305 F312 S313 Q316 Q631 Q852 Y859 F889 M892 Q896
Annotation score1
Binding affinityBindingDB: IC50=53900nM
Enzymatic activity
Enzyme Commision number 7.6.2.1: P-type phospholipid transporter.
7.6.2.2: ABC-type xenobiotic transporter.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008559 ABC-type xenobiotic transporter activity
GO:0015562 efflux transmembrane transporter activity
GO:0016887 ATP hydrolysis activity
GO:0022857 transmembrane transporter activity
GO:0031625 ubiquitin protein ligase binding
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0042910 xenobiotic transmembrane transporter activity
GO:0046943 carboxylic acid transmembrane transporter activity
GO:0090554 phosphatidylcholine floppase activity
GO:0090555 phosphatidylethanolamine flippase activity
GO:0099038 ceramide floppase activity
GO:0140326 ATPase-coupled intramembrane lipid transporter activity
GO:0140328 floppase activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0000086 G2/M transition of mitotic cell cycle
GO:0006805 xenobiotic metabolic process
GO:0006869 lipid transport
GO:0009410 response to xenobiotic stimulus
GO:0045332 phospholipid translocation
GO:0046865 terpenoid transport
GO:0055085 transmembrane transport
GO:0070633 transepithelial transport
GO:0072089 stem cell proliferation
GO:0099040 ceramide translocation
GO:0140115 export across plasma membrane
GO:0150104 transport across blood-brain barrier
GO:1905039 carboxylic acid transmembrane transport
GO:1990961 xenobiotic detoxification by transmembrane export across the plasma membrane
GO:1990962 xenobiotic transport across blood-brain barrier
GO:2001225 regulation of chloride transport
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0070062 extracellular exosome
GO:0098591 external side of apical plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6qex, PDBe:6qex, PDBj:6qex
PDBsum6qex
PubMed30765569
UniProtP08183|MDR1_HUMAN ATP-dependent translocase ABCB1 (Gene Name=ABCB1)

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