Structure of PDB 8pmd Chain A Binding Site BS01

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 IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8pmd Chain A Residue 1501 [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)		Q558 S560 G561 G562 Q563 Y1087 S1089 R1090 S1115 G1116 C1117 G1118 K1119 S1120 T1121 Q1161 H1275
Binding residue
(residue number reindexed from 1)		Q481 S483 G484 G485 Q486 Y899 S901 R902 S927 G928 C929 G930 K931 S932 T933 Q973 H1087
Annotation score5
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

View graph for
Molecular Function
View graph for
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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