Structure of PDB 8y6i Chain A Binding Site BS09

Receptor Information
>8y6i Chain A (length=646) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVSVFSMFRYSNWLDKLYMVVGTLAAIIHGAGLPLMMLVFGEMTDIFAN
AGNLEDLMSNFMNLEEDMTRYAYYYSGIGAGVLVAAYIQVSFWCLAAGRQ
IHKIRKQFFHAIMRQEIGWFHDGELNTRLTDDVSKINEGIGDKIGMFFQS
MATFFTGFIVGFTRGWKLTLVILAISPVLGLSAAVWAKILSSFTDKELLA
YAKAGAVAEEVLAIRTVIAFGGQKKELERYNKNLEEAKRIGIKKAITANI
SIGAAFLLIYASYALAFWYGTTLVLSGEYSIGQVLTVFFSVLIGAFSVGQ
ASPSIEAFANARGAAYEIFKIIDNKPSIDSWRIMKLNLTEWPYFVVGVFC
AIINGGLQPAFAIIFSKIIGVFTRIDDPETKRQNSNLFSLLFLALGIISF
ITFFLQGFTFGKAGEILTKRLRYMVFRSMLRQDVSWFDDPKNTTGALTTR
LANDAAQVKGAIGSRLAVITQNIANLGTGIIISFIYGWQLTLLLLAIVPI
IAIAGVVEMKMLSGQEGSGKIATEAIENFRTVVSLTQEQKFEHMYAQSLQ
VPYRNSLRKAHIFGITFSFTQAMMYFSYAGCFRFGAYLVAHKLMSFEDVL
LVFSAVVFGAMAVGQVSSFAPDYAKAKISAAHIIMIIEKTPLIDSY
Ligand information
Ligand IDR0Z
InChIInChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
InChIKeyOSFCMRGOZNQUSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc2c1Nc3c(cccc3C(=O)Nc4ccc(cc4)CCN5CCc6cc(c(cc6C5)OC)OC)C2=O
CACTVS 3.385COc1cccc2C(=O)c3cccc(C(=O)Nc4ccc(CCN5CCc6cc(OC)c(OC)cc6C5)cc4)c3Nc12
FormulaC34 H33 N3 O5
Nameelacridar;
~{N}-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxidanylidene-10~{H}-acridine-4-carboxamide
ChEMBLCHEMBL396298
DrugBankDB04881
ZINCZINC000003915436
PDB chain8y6i Chain A Residue 1615 [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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PDB8y6i Cryo-EM structure of P-glycoprotein bound to triple elacridar inhibitor molecules.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		W232 L236 F239 F770 S831 Q838 Q990 V991 F994
Binding residue
(residue number reindexed from 1)		W186 L190 F193 F403 S464 Q471 Q615 V616 F619
Annotation score1
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:0008218 bioluminescence
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8y6i, PDBe:8y6i, PDBj:8y6i
PDBsum8y6i
PubMed38579618
UniProtP08183|MDR1_HUMAN ATP-dependent translocase ABCB1 (Gene Name=ABCB1)

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