Structure of PDB 7wyy Chain A Binding Site BS03

Receptor Information
>7wyy Chain A (length=993) Species: 7797 (Squalus acanthias) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLDELKKEVSMDDHKLSLDELHNKYGTDLTRGLTNARAKEILARDGPNSL
TPPPTTPEWIKFCRQLFGGFSILLWIGAILCFLAYGIQAATEDEPANDNL
YLGVVLSTVVIVTGCFSYYQEAKSSRIMDSFKNMVPQQALVIRDGEKSTI
NAEFVVAGDLVEVKGGDRIPADLRIISAHGCKVDNSSLTGESEPQTRSPE
FSSENPLETRNIAFFSTNCVEGTARGVVVYTGDRTVMGRIATLASGLEVG
RTPIAIEIEHFIHIITGVAVFLGVSFFILSLILGYSWLEAVIFLIGIIVA
NVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKTGT
LTQNRMTVAHMWFDNQIHEADTTENQSGAAFDKTSATWSALSRIAALCNR
AVFQAGQDNVPILKRSVAGDASESALLKCIELCCGSVQGMRDRNPKIVEI
PFNSTNKYQLSIHENEKSSESRYLLVMKGAPERILDRCSTILLNGAEEPL
KEDMKEAFQNAYLELGGLGERVLGFCHFALPEDKYNEGYPFDADEPNFPT
TDLCFVGLMAMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIAKG
VGIISEGNETIEDIAARLNIPIGQVNPRDAKACVVHGSDLKDLSTEVLDD
ILHYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPALKKADI
GVAMGISGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTL
TSNIPEITPFLVFIIGNVPLPLGTVTILCIDLGTDMVPAISLAYEQAESD
IMKRQPRNPKTDKLVNERLISMAYGQIGMIQALGGFFSYFVILAENGFLP
MDLIGKRVRWDDRWISDVEDSFGQQWTYEQRKIVEFTCHTSFFISIVVVQ
WADLIICKTRRNSIFQQGMKNKILIFGLFEETALAAFLSYCPGTDVALRM
YPLKPSWWFCAFPYSLIIFLYDEMRRFIIRRSPGGWVEQETYY
Ligand information
Ligand ID7Q2
InChIInChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1
InChIKeyMPYLDWFDPHRTEG-PAAYLBSLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CCC(=NOCCN)CC1C(=O)CC3C2CCC4(C3CCC4=O)C
OpenEye OEToolkits 2.0.7C[C@]12CC/C(=N\OCCN)/C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
CACTVS 3.385C[C]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)=NOCCN
CACTVS 3.385C[C@]12CCC(\C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)=N/OCCN
FormulaC21 H32 N2 O3
Name(3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;
Istaroxime
ChEMBLCHEMBL469045
DrugBank
ZINCZINC000004392967
PDB chain7wyy Chain A Residue 1104 [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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PDB7wyy Cryoelectron microscopy of Na + ,K + -ATPase in the two E2P states with and without cardiotonic steroids.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		N129 L132 A330 E334 I807
Binding residue
(residue number reindexed from 1)		N99 L102 A300 E304 I777
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7wyy, PDBe:7wyy, PDBj:7wyy
PDBsum7wyy
PubMed35380894
UniProtQ4H132

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