Structure of PDB 8jbk Chain A Binding Site BS03

Receptor Information
>8jbk Chain A (length=995) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPN
ALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQND
NLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKM
SINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRS
PDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLE
GGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGII
VANVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKT
GTLTQNRMTVAHMWFDNQIHEADTTENQSGVSFDKTSATWLALSRIAGLC
NRAVFQANQENLPILKRAVAGDASESALLKCIELCCGSVKEMRERYTKIV
EIPFNSTNKYQLSIHKNPNTAEPRHLLVMKGAPERILDRCSSILIHGKEQ
PLDEELKDAFQNAYLELGGLGERVLGFCHLFLPDEQFPEGFQFDTDDVNF
PLDNLCFVGLISMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIA
KGVGIISEGNETVEDIAARLNIPVSQVNPRDAKACVVHGSDLKDMTSEQL
DDILKYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPALKKA
DIGVAMGIAGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAY
TLTSNIPEITPFLIFIIANIPLPLGTVTILCIDLGTDMVPAISLAYEQAE
SDIMKRQPRNPKTDKLVNERLISMAYGQIGMIQALGGFFTYFVILAENGF
LPIHLLGLRVNWDDRWINDVEDSYGQQWTYEQRKIVEFTCHTAFFVSIVV
VQWADLVICKTRRNSVFQQGMKNKILIFGLFEETALAAFLSYCPGMGVAL
RMYPLKPTWWFCAFPYSLLIFVYDEVRKLIIRRRPGGWVEKETYY
Ligand information
Ligand IDDMU
InChIInChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-/m1/s1
InChIKeyWOQQAWHSKSSAGF-WXFJLFHKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
ACDLabs 12.01O(CCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
OpenEye OEToolkits 1.7.6CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
OpenEye OEToolkits 1.7.6CCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
CACTVS 3.370CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
FormulaC22 H42 O11
NameDECYL-BETA-D-MALTOPYRANOSIDE;
DECYLMALTOSIDE
ChEMBL
DrugBank
ZINCZINC000085482724
PDB chain8jbk Chain E Residue 102 [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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PDB8jbk 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.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		M942 K943 I948
Binding residue
(residue number reindexed from 1)		M921 K922 I927
Annotation score1
Enzymatic activity
Enzyme Commision number 7.2.2.13: Na(+)/K(+)-exchanging ATPase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005215 transporter activity
GO:0005391 P-type sodium:potassium-exchanging transporter activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008556 P-type potassium transmembrane transporter activity
GO:0016887 ATP hydrolysis activity
GO:0030955 potassium ion binding
GO:0031402 sodium ion binding
GO:0046872 metal ion binding
GO:0051117 ATPase binding
Biological Process
GO:0002028 regulation of sodium ion transport
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:0055085 transmembrane transport
GO:0086009 membrane repolarization
GO:1902600 proton transmembrane transport
GO:1990573 potassium ion import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0005890 sodium:potassium-exchanging ATPase complex
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0030424 axon
GO:0042383 sarcolemma
GO:0042470 melanosome
GO:0042995 cell projection

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8jbk, PDBe:8jbk, PDBj:8jbk
PDBsum8jbk
PubMed37357620
UniProtP05024|AT1A1_PIG Sodium/potassium-transporting ATPase subunit alpha-1 (Gene Name=ATP1A1)

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