Structure of PDB 4xe5 Chain A Binding Site BS03

Receptor Information
>4xe5 Chain A (length=995) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTTARAAEILARDGPN
ALTPPPTTPEWVKFCRQLFGGFSMLLWIGAVLCFLAYGIQAATEEEPQND
NLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKM
SINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRS
PDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLE
GGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGII
VANVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKT
GTLTQNRMTVAHMWFDNQIHEADTTENQSGVSFDKTSATWLALSRIAGLC
NRAVFQANQDNLPILKRAVAGDASESALLKCIEVCCGSVKEMRERYTKIV
EIPFNSTNKYQLSIHKNANAGEPRHLLVMKGAPERILDRCSSILIHGKEQ
PLDEELKDAFQNAYLELGGLGERVLGFCHLLLPDEQFPEGFQFDTDDVNF
PVDNLCFVGLISMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIA
KGVGIISEGNETVEDIAARLNIPVSQVNPRDARACVVHGSDLKDMTPEQL
DDILKYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPALKKA
DIGVAMGIAGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAY
TLTSNIPEITPFLIFIIANIPLPLGTVTILCIDLGTDMVPAISLAYEQAE
SDIMKRQPRNPQTDKLVNERLISMAYGQIGMIQALGGFFTYFVIMAENGF
LPNHLLGIRVTWDDRWINDVEDSYGQQWTYEQRKIVEFTCHTAFFVSIVV
VQWADLVICKTRRNSVFQQGMKNKILIFGLFEETALAAFLSYCPGMGVAL
RMYPLKPTWWFCAFPYSLLIFVYDEVRKLIIRRRPGGWVEKETYY
Ligand information
Ligand IDOBN
InChIInChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
InChIKeyLPMXVESGRSUGHW-HBYQJFLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
ACDLabs 10.04O=C1OCC(=C1)C4CCC5(O)C3CCC6(O)CC(OC2OC(C(O)C(O)C2O)C)CC(O)C6(CO)C3C(O)CC45C
CACTVS 3.341C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
CACTVS 3.341C[CH]1O[CH](O[CH]2C[CH](O)[C]3(CO)[CH]4[CH](O)C[C]5(C)[CH](CC[C]5(O)[CH]4CC[C]3(O)C2)C6=CC(=O)OC6)[CH](O)[CH](O)[CH]1O
FormulaC29 H44 O12
NameOUABAIN
ChEMBLCHEMBL222863
DrugBankDB01092
ZINCZINC000008143614
PDB chain4xe5 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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PDB4xe5 Isolation, crystallization and crystal structure determination of bovine kidney Na(+),K(+)-ATPase.
Resolution3.901 Å
Binding residue
(original residue number in PDB)		Q116 E122 D126 L130 A328 F788 T802 I805
Binding residue
(residue number reindexed from 1)		Q90 E96 D100 L104 A302 F762 T776 I779
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D374 D715 D719
Catalytic site (residue number reindexed from 1) D348 D689 D693
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:0046872 metal ion 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: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
GO:0045121 membrane raft

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4xe5, PDBe:4xe5, PDBj:4xe5
PDBsum4xe5
PubMed27050261
UniProtQ08DA1|AT1A1_BOVIN Sodium/potassium-transporting ATPase subunit alpha-1 (Gene Name=ATP1A1)

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