Structure of PDB 7qtv Chain A Binding Site BS02

Receptor Information
>7qtv Chain A (length=996) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGP
NALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQN
DNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEK
MSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTR
SPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGL
EGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGI
IVANVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDK
TGTLTQNRMTVAHMWSDNQIHEADTTENQSGVSFDKTSATWLALSRIAGL
CNRAVFQANQENLPILKRAVAGDASESALLKCIELCCGSVKEMRERYTKI
VEIPFNSTNKYQLSIHKNPNTAEPRHLLVMKGAPERILDRCSSILIHGKE
QPLDEELKDAFQNAYLELGGLGERVLGFCHLFLPDEQFPEGFQFDTDDVN
FPLDNLCFVGLISMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAI
AKGVGIISEGNETVEDIAARLNIPVSQVNPRDAKACVVHGSDLKDMTSEQ
LDDILKYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPASKK
ADIGVAMGIAGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIA
YTLTSNIPEITPFLIFIIANIPLPLGTVTILCIDLGTDMVPAISLAYEQA
ESDIMKRQPRNPKTDKLVNEQLISMAYGQIGMIQALGGFFTYFVILAENG
FLPIHLLGLRVNWDDRWINDVEDSYGQQWTYEQRKIVEFTCHTPFFVTIV
VVQWADLVICKTRRNSVFQQGMKNKILIFGLFEETALAAFLSYCPGMGVA
LRMYPLKPTWWFCAFPYSLLIFVYDEVRKLIIRRRPGGWVEKETYY
Ligand information
Ligand ID1AT
InChIInChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-11-14-16(26)18(28)19(29)21(32-14)34-22(12-24)20(30)17(27)13(10-23)33-22/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1
InChIKeySTVGXWVWPOLILC-LUQRLMJOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCC(=O)OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
CACTVS 3.370CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O
OpenEye OEToolkits 1.7.6CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O
ACDLabs 12.01O=C(OCC2OC(OC1(OC(C(O)C1O)CO)CO)C(O)C(O)C2O)CCCCCCCCC
FormulaC22 H40 O12
Namebeta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyranoside
ChEMBL
DrugBank
ZINCZINC000095713691
PDB chain7qtv Chain A Residue 1102 [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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PDB7qtv The Na + ,K + -ATPase in complex with beryllium fluoride mimics an ATPase phosphorylated state.
Resolution4.05 Å
Binding residue
(original residue number in PDB)		V937 F938 G941 M942
Binding residue
(residue number reindexed from 1)		V917 F918 G921 M922
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:7qtv, PDBe:7qtv, PDBj:7qtv
PDBsum7qtv
PubMed35926706
UniProtP05024|AT1A1_PIG Sodium/potassium-transporting ATPase subunit alpha-1 (Gene Name=ATP1A1)

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