Structure of PDB 6qex Chain A Binding Site BS01

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 IDCLR
InChIInChI=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
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain6qex Chain A Residue 1304 [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)		T112 M948
Binding residue
(residue number reindexed from 1)		T81 M854
Annotation score1
Binding affinityBindingDB: IC50=8200nM
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

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Molecular Function
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Biological Process
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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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