Structure of PDB 8jfz Chain A Binding Site BS01

Receptor Information
>8jfz Chain A (length=987) Species: 7797 (Squalus acanthias) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEVSMDDHKLSLDELHNKYGTDLTRGLTNARAKEILARDGPNSLTPPPTT
PEWIKFCRQLFGGFSILLWIGAILCFLAYGIQAATEDEPANDNLYLGVVL
STVVIVTGCFSYYQEAKSSRIMDSFKNMVPQQALVIRDGEKSTINAEFVV
AGDLVEVKGGDRIPADLRIISAHGCKVDNSSLTGESEPQTRSPEFSSENP
LETRNIAFFSTNCVEGTARGVVVYTGDRTVMGRIATLASGLEVGRTPIAI
EIEHFIHIITGVAVFLGVSFFILSLILGYSWLEAVIFLIGIIVANVPEGL
LATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKTGTLTQNRM
TVAHMWFDNQIHEADTTENQSGAAFDKTSATWSALSRIAALCNRAVFQAG
QDNVPILKRSVAGDASESALLKCIELCCGSVQGMRDRNPKIVEIPFNSTN
KYQLSIHENEKSSESRYLLVMKGAPERILDRCSTILLNGAEEPLKEDMKE
AFQNAYLELGGLGERVLGFCHFALPEDKYNEGYPFDADEPNFPTTDLCFV
GLMAMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIAKGVGIISE
GNETIEDIAARLNIPIGQVNPRDAKACVVHGSDLKDLSTEVLDDILHYHT
EIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPALKKADIGVAMGI
SGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTLTSNIPE
ITPFLVFIIGNVPLPLGTVTILCIDLGTDMVPAISLAYEQAESDIMKRQP
RNPKTDKLVNERLISMAYGQIGMIQALGGFFSYFVILAENGFLPMDLIGK
RVRWDDRWISDVEDSFGQQWTYEQRKIVEFTCHTSFFISIVVVQWADLII
CKTRRNSIFQQGMKNKILIFGLFEETALAAFLSYCPGTDVALRMYPLKPS
WWFCAFPYSLIIFLYDEMRRFIIRRSPGGWVEQETYY
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 chain8jfz Chain A Residue 1103 [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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PDB8jfz Crystal structures of Na + ,K + -ATPase reveal the mechanism that converts the K + -bound form to Na + -bound form and opens and closes the cytoplasmic gate.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		E875 S986
Binding residue
(residue number reindexed from 1)		E839 S950
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005215 transporter activity
GO:0005391 P-type sodium:potassium-exchanging transporter activity
GO:0005524 ATP binding
GO:0008556 P-type potassium transmembrane transporter activity
GO:0016887 ATP hydrolysis activity
GO:0046872 metal ion binding
Biological Process
GO:0006813 potassium ion transport
GO:0006814 sodium ion transport
GO:0006883 intracellular sodium ion homeostasis
GO:0010248 establishment or maintenance of transmembrane electrochemical gradient
GO:0030007 intracellular potassium ion homeostasis
GO:0036376 sodium ion export across plasma membrane
GO:1902600 proton transmembrane transport
GO:1990573 potassium ion import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8jfz, PDBe:8jfz, PDBj:8jfz
PDBsum8jfz
PubMed37357620
UniProtQ4H132

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