Structure of PDB 8pm6 Chain A Binding Site BS01

Receptor Information
>8pm6 Chain A (length=872) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGFFQLFRFSSSTDIWLMFVGSLCAFLHGIAQPGVLLIFGTMTDVFIDYD
VELQELQICGLLNIESEMIKFASYYAGIAVAVLITGYIQICFWVIAAARQ
IQKMRKFYFRRIMRMEILNTRFSDDINKINDAIADQMALFIQRMTSTICG
FLLGFFRGWKLTLVIISVSPLIGIGAATIGLSVSKFTDYELKAYAKAGVV
ADEVISSMRTVAAFGGEKREVERYEKNLVFAQRWGIRKGIVMGFFTGFVW
CLIFLCYALAFWYGSTLVLDEGEYTPGTLVQIFLSVIVGALNLGNASPCL
EAFATGRAAATSIFETIDVEPAPVRRILKFSAPEWPYMLVGSVGAAVNGT
VTPLYAFLFSQILGTFSIPDKEEQRSQINGVCLLFVAMGCVSLFTQFLQG
YAFAKSGELLTKRLRKFGFRAMLGQDIAWFDDLRNSPGALTTRLATDASQ
VQGAAGSQIGMIVNSFTNVTVAMIIAFSFSWKLSLVILCFFPFLALSGAT
QTRMLTGAGIGKERRFIEALETELEKPFKTAIQKANIYGFCFAFAQCIMF
IANSASYRYGGYLISNEGLHFSYVFRVISAVVLSATALGRAFSYTPSYAK
AKISAARFFQLLDRQPPISVYNTAGEKWDNFQGKIDFVDCKFTYPSRPDS
QVLNGLSVSISPGQTLAFVGSSGCGKSTSIQLLERFYDPDQGKVMIDGHD
SKKVNVQFLRSNIGIVSQEPVLFACSIMDNIKYGDNTKEIPMERVIAAAK
QAQLHDFVMSLPEKYETNVGSQGSQLSRGEKQRIAIARAIVRDPKILLLD
EATSALDTESEKTVQVALDKAREGRTCIVIAHRLSTIQNADIIAVMAQGV
VIEKGTHEELMAQKGAYYKLVT
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 chain8pm6 Chain A Residue 1401 [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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PDB8pm6 Structural basis of bile salt extrusion and small-molecule inhibition in human BSEP.
Resolution3.22 Å
Binding residue
(original residue number in PDB)		V248 L335 L339 N796
Binding residue
(residue number reindexed from 1)		V168 L255 L259 N379
Annotation score2
Enzymatic activity
Enzyme Commision number 7.6.2.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008559 ABC-type xenobiotic transporter activity
GO:0015125 bile acid transmembrane transporter activity
GO:0015126 canalicular bile acid transmembrane transporter activity
GO:0015144 carbohydrate transmembrane transporter activity
GO:0015432 ABC-type bile acid transporter activity
GO:0016887 ATP hydrolysis activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006699 bile acid biosynthetic process
GO:0006805 xenobiotic metabolic process
GO:0006855 xenobiotic transmembrane transport
GO:0006869 lipid transport
GO:0006979 response to oxidative stress
GO:0008206 bile acid metabolic process
GO:0009410 response to xenobiotic stimulus
GO:0014070 response to organic cyclic compound
GO:0015721 bile acid and bile salt transport
GO:0015722 canalicular bile acid transport
GO:0016567 protein ubiquitination
GO:0031998 regulation of fatty acid beta-oxidation
GO:0034219 carbohydrate transmembrane transport
GO:0042632 cholesterol homeostasis
GO:0043627 response to estrogen
GO:0045471 response to ethanol
GO:0046618 xenobiotic export from cell
GO:0055085 transmembrane transport
GO:0055088 lipid homeostasis
GO:0055091 phospholipid homeostasis
GO:0071466 cellular response to xenobiotic stimulus
GO:0120189 positive regulation of bile acid secretion
GO:1904251 regulation of bile acid metabolic process
Cellular Component
GO:0000139 Golgi membrane
GO:0005768 endosome
GO:0005886 plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0045177 apical part of cell
GO:0046581 intercellular canaliculus
GO:0046691 intracellular canaliculus
GO:0055037 recycling endosome
GO:0055038 recycling endosome membrane
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8pm6, PDBe:8pm6, PDBj:8pm6
PDBsum8pm6
PubMed37949847
UniProtO95342|ABCBB_HUMAN Bile salt export pump (Gene Name=ABCB11)

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