Structure of PDB 8pmd Chain A Binding Site BS04

Receptor Information
>8pmd Chain A (length=1129) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGFFQLFRFSSSTDIWLMFVGSLCAFLHGIAQPGVLLIFGTMTDVFIDYD
VELQELRCGLLNIESEMIKFASYYAGIAVAVLITGYIQICFWVIAAARQI
QKMRKFYFRRIMRMEIGWFDCNSVGELNTRFSDDINKINDAIADQMALFI
QRMTSTICGFLLGFFRGWKLTLVIISVSPLIGIGAATIGLSVSKFTDYEL
KAYAKAGVVADEVISSMRTVAAFGGEKREVERYEKNLVFAQRWGIRKGIV
MGFFTGFVWCLIFLCYALAFWYGSTEYTPGTLVQIFLSVIVGALNLGNAS
PCLEAFATGRAAATSIFETIDRKPIIDCMSEDGYKLDRIKGEIEFHNVTF
HYPSRPEVKILNDLNMVIKPGEMTALVGPSGAGKSTALQLIQRFYDPCEG
MVTVDGHDIRSLNIQWLRDQIGIVEQEPVLFSTTIAENIRYGREDATMED
IVQAAKEANAYNFIMDLPQQFDTLVGEGGGQMSGGQKQRVAIARALIRNP
KILLLDMATSALDNESEAMVQEVLSKIQHGHTIISVAHRLSTVRAADTII
GFEHGTAVERAPVRRILKFSAPEWPYMLVGSVGAAVNGTVTPLYAFLFSQ
ILGEQRSQINGVCLLFVAMGCVSLFTQFLQGYAFAKSGELLTKRLRKFGF
RAMLGQDIAWFDDLRNSPGALTTRLATDASQVQGAAGSQIGMIVNSFTNV
TVAMIIAFSFSWKLSLVILCFFPFLALSGATQTRMLTGFASRDKQALEMV
GQITNEALSNIRTVAGIGKERRFIEALETELEKPFKTAIQKANIYGFCFA
FAQCIMFIANSASYRYGGYLISNEHFSYVFRVISAVVLSATALGRAFSYT
PSYAKAKISAARFFQLLDRQPPISVYNTAGEKWDNFQGKIDFVDCKFTYP
SRPDSQVLNGLSVSISPGQTLAFVGSSGCGKSTSIQLLERFYDPDQGKVM
IDGHDSKKVNVQFLRSNIGIVSQEPVLFACSIMDNIKYGDNTKEIPMERV
IAAAKQAQLHDFVMSLPEKYETNVGSQGSQLSRGEKQRIAIARAIVRDPK
ILLLDQATSALDTESEKTVQVALDKAREGRTCIVIAHRLSTIQNADIIAV
MAQGVVIEKGTHEELMAQKGAYYKLVTTG
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain8pmd Chain A Residue 1504 [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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PDB8pmd Structural basis of bile salt extrusion and small-molecule inhibition in human BSEP.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		S462 Q503
Binding residue
(residue number reindexed from 1)		S385 Q426
Annotation score1
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:8pmd, PDBe:8pmd, PDBj:8pmd
PDBsum8pmd
PubMed37949847
UniProtO95342|ABCBB_HUMAN Bile salt export pump (Gene Name=ABCB11)

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