Structure of PDB 7e20 Chain A Binding Site BS06

Receptor Information
>7e20 Chain A (length=994) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTSARAAEILARDGPNA
LTPPPTTPEWIKFCRQLFGGFSMLLWIGAILCFLAYSIQAATEEEPQNDN
LYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMS
INAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSP
DFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEG
GQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIV
ANVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKTG
TLTQNRMTVAHMWFDNQIHEADTTENQSGVSFDKTSATWLALSRIAGLCN
RAVFQANQENLPILKRAVAGDASESALLKCIELCCGSVKEMRERYAKIVE
IPFNSTNKYQLSIHKNPNTSEPQHLLVMKGAPERILDRCSSILLHGKEQP
LDEELKDAFQNAYLELGGLGERVLGFCHLFLPDEQFPEGFQFDTDDVNFP
IDNLCFVGLISMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIAK
GVGIISEGNETVEDIAARLNIPVSQVNPRDAKACVVHGSDLKDMTSEQLD
DILKYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPALKKAD
IGVAMGIAGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYT
LTSNIPEITPFLIFIIANIPLPLGTVTILCIDLGTDMVPAISLAYEQAES
DIMKRQPRNPKTDKLVNERLISMAYGQIGMIQALGGFFTYFVILAENGFL
PIHLLGLRVDWDDRWINDVEDSYGQQWTYEQRKIVEFTCHTAFFVSIVVV
QWADLVICKTRRNSVFQQGMKNKILIFGLFEETALAAFLSYCPGMGVALR
MYPLKPTWWFCAFPYSLLIFVYDEVRKLIIRRRPGGWVEKETYY
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(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)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain7e20 Chain A Residue 1107 [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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PDB7e20 Cryo-EM structures of recombinant human sodium-potassium pump determined in three different states.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M859 L863 F866 F870 I881
Binding residue
(residue number reindexed from 1)		M830 L834 F837 F841 I852
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:0016791 phosphatase activity
GO:0016887 ATP hydrolysis activity
GO:0030955 potassium ion binding
GO:0031402 sodium ion binding
GO:0044325 transmembrane transporter binding
GO:0046872 metal ion binding
GO:0046982 protein heterodimerization activity
GO:0051087 protein-folding chaperone binding
GO:1990239 steroid hormone binding
Biological Process
GO:0002026 regulation of the force of heart contraction
GO:0002028 regulation of sodium ion transport
GO:0006813 potassium ion transport
GO:0006814 sodium ion transport
GO:0006883 intracellular sodium ion homeostasis
GO:0007231 osmosensory signaling pathway
GO:0008217 regulation of blood pressure
GO:0009410 response to xenobiotic stimulus
GO:0010248 establishment or maintenance of transmembrane electrochemical gradient
GO:0030007 intracellular potassium ion homeostasis
GO:0031947 negative regulation of glucocorticoid biosynthetic process
GO:0034220 monoatomic ion transmembrane transport
GO:0036376 sodium ion export across plasma membrane
GO:0045822 negative regulation of heart contraction
GO:0045823 positive regulation of heart contraction
GO:0045989 positive regulation of striated muscle contraction
GO:0055078 sodium ion homeostasis
GO:0055119 relaxation of cardiac muscle
GO:0060047 heart contraction
GO:0071383 cellular response to steroid hormone stimulus
GO:0086002 cardiac muscle cell action potential involved in contraction
GO:0086009 membrane repolarization
GO:0086013 membrane repolarization during cardiac muscle cell action potential
GO:0086064 cell communication by electrical coupling involved in cardiac conduction
GO:1902600 proton transmembrane transport
GO:1903416 response to glycoside
GO:1990573 potassium ion import across plasma membrane
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0005890 sodium:potassium-exchanging ATPase complex
GO:0014069 postsynaptic density
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0016328 lateral plasma membrane
GO:0030315 T-tubule
GO:0030424 axon
GO:0031090 organelle membrane
GO:0032991 protein-containing complex
GO:0036126 sperm flagellum
GO:0042383 sarcolemma
GO:0042470 melanosome
GO:0042995 cell projection
GO:0045121 membrane raft
GO:0060342 photoreceptor inner segment membrane
GO:0070062 extracellular exosome
GO:1903561 extracellular vesicle

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7e20, PDBe:7e20, PDBj:7e20
PDBsum7e20
PubMed35803952
UniProtP05023|AT1A1_HUMAN Sodium/potassium-transporting ATPase subunit alpha-1 (Gene Name=ATP1A1)

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