Structure of PDB 8pee Chain A Binding Site BS06

Receptor Information
>8pee Chain A (length=1157) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVSVLTMFRYAGWLDRLYMLVGTLAAIIHGVALPLMMLIFGDMTDSFASV
GQVSKQSTQMSEADKRAMFAKLEEEMTTYAYYYTGIGAGVLIVAYIQVSF
WALAAGRQIHKIRQKFFHAIMNQEIGWFDVHDVGELNTRLTDDVSKINEG
IGDKIGMFFQAMATFFGGFIIGFTRGWKLTLVILAISPVLGLSAGIWAKI
LSSFTDKELHAYAKAGAVAEEVLAAIRTVIAFGGQKKELERYNNNLEEAK
RLGIKKAITANISMGAAFLLIYASYALAFWYGTSLVISKEYSIGQVLTVF
FSVCIGAFSVGQASPNIEAFANARGAAYEVFKIIDNKPSIDSFSKSGHKP
DNIQGNLEFKNIHFSYPSRKEVQILKGLNLKVKSGQTVALVGNSGGGKST
TVQLMQRLYDPLDGMVSIDGQDIRTINVRYLREIIGVVSQEPVLFATTIA
ENIRYGREDVTMDEIEKAVKEANAYDFIMKLPHQFDTLVGERGAQLSGGQ
KQRIAIARALVRNPKILLLDEATSALDTESEAVVQAALDKAREGRTTIVI
AHRLSTVRNADVIAGFDGGVIVEQGNHDELMREKGPPASFWRILKLNSTE
WPYFVVGIFAAIINGGLQPAFSVIFSKVVGVFTNGGPPETQRQNSNLFSL
LFLILGIISFITFFLQGFTFGKAGEILTKRLRYMVFKSMLRQDVSWFDDP
KNTTGALTTRLANDAAQVKGATGSRLAVIFQNIANLGTGIIISLIYGWQL
TLLLLAIVPIIAIAGVVEMKMLSGQALKDKKELEGSGKIATEAIENFRTV
VSLTREQKFETMYAQSLQIPYRNAMKKAHVFGITFSFTQAMMYFSYAAAF
RFGAYLVTQQLMTFENVLLVFSAIVFGAMAVGQVSSFAPDYAKATVSASH
IIRIIEKTPEIDSYSTQGLKPNMLEGNVQFSGVVFNYPTRPSIPVLQGLS
LEVKKGQTLALVGSSGGGKSTVVQLLERFYDPMAGSVFLDGKEIKQLNVQ
WLRAQLGIVSQEPILFDRSIAENIAYGDNSRVVSYEEIVRAAKEANIHQF
IDSLPDKYNTRVGDKGTQLSGGQKQRIAIARALVRQPHILLLDEATSALD
TESEKVVQEALDKAREGRTVIVIAHRLSTIQNADLIVVIQNGKVKEHGTH
QQLLAQK
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(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)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain8pee Chain A Residue 1406 [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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PDB8pee Tracing the substrate translocation mechanism in P-glycoprotein.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		Y112 T115 F947 R954
Binding residue
(residue number reindexed from 1)		Y81 T84 F844 R851
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: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:0042626 ATPase-coupled transmembrane transporter activity
GO:0042910 xenobiotic 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:0001666 response to hypoxia
GO:0001890 placenta development
GO:0007565 female pregnancy
GO:0007595 lactation
GO:0007623 circadian rhythm
GO:0009410 response to xenobiotic stimulus
GO:0009914 hormone transport
GO:0010046 response to mycotoxin
GO:0014070 response to organic cyclic compound
GO:0031667 response to nutrient levels
GO:0032355 response to estradiol
GO:0032496 response to lipopolysaccharide
GO:0032570 response to progesterone
GO:0033189 response to vitamin A
GO:0033280 response to vitamin D
GO:0033762 response to glucagon
GO:0035633 maintenance of blood-brain barrier
GO:0036146 cellular response to mycotoxin
GO:0043215 daunorubicin transport
GO:0045332 phospholipid translocation
GO:0046686 response to cadmium ion
GO:0046865 terpenoid transport
GO:0050892 intestinal absorption
GO:0055085 transmembrane transport
GO:0060856 establishment of blood-brain barrier
GO:0071217 cellular response to external biotic stimulus
GO:0071222 cellular response to lipopolysaccharide
GO:0071236 cellular response to antibiotic
GO:0071312 cellular response to alkaloid
GO:0071356 cellular response to tumor necrosis factor
GO:0071392 cellular response to estradiol stimulus
GO:0071475 cellular hyperosmotic salinity response
GO:0071548 response to dexamethasone
GO:0071549 cellular response to dexamethasone stimulus
GO:0097068 response to thyroxine
GO:0097305 response to alcohol
GO:0097327 response to antineoplastic agent
GO:0099040 ceramide translocation
GO:0140115 export across plasma membrane
GO:1902065 response to L-glutamate
GO:1902396 protein localization to bicellular tight junction
GO:1903416 response to glycoside
GO:1904057 negative regulation of sensory perception of pain
GO:1904148 cellular response to nonylphenol
GO:1904446 positive regulation of establishment of Sertoli cell barrier
GO:1904478 regulation of intestinal absorption
GO:1905231 cellular response to borneol
GO:1905232 cellular response to L-glutamate
GO:1905233 response to codeine
GO:1905235 response to quercetin
GO:1905237 response to cyclosporin A
GO:1990961 xenobiotic detoxification by transmembrane export across the plasma membrane
GO:1990962 xenobiotic transport across blood-brain barrier
GO:1990963 establishment of blood-retinal barrier
GO:2001025 positive regulation of response to drug
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane
GO:0031526 brush border membrane
GO:0045177 apical part of cell
GO:0046581 intercellular canaliculus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8pee, PDBe:8pee, PDBj:8pee
PDBsum8pee
PubMed38259172
UniProtP21447|MDR1A_MOUSE ATP-dependent translocase ABCB1 (Gene Name=Abcb1a)

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