Structure of PDB 3n23 Chain C Binding Site BS01

Receptor Information
>3n23 Chain C (length=992) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALT
PPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLY
LGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSIN
AEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDF
TNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQ
TPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVAN
VPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKTGTL
TQNRMTVAHMWSDNQIHEADTTENQSGVSFDKTSATWLALSRIAGLCNRA
VFQANQENLPILKRAVAGDASESALLKCIELCCGSVKEMRERYTKIVEIP
FNSTNKYQLSIHKNPNTAEPRHLLVMKGAPERILDRCSSILIHGKEQPLD
EELKDAFQNAYLELGGLGERVLGFCHLFLPDEQFPEGFQFDTDDVNFPLD
NLCFVGLISMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIAKGV
GIISEGNETVEDIAARLNIPVSQVNPRDAKACVVHGSDLKDMTSEQLDDI
LKYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPASKKADIG
VAMGIAGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTLT
SNIPEITPFLIFIIANIPLPLGTVTILCIDLGTDMVPAISLAYEQAESDI
MKRQPRNPKTDKLVNEQLISMAYGQIGMIQALGGFFTYFVILAENGFLPI
HLLGLRVNWDDRWINDVEDSYGQQWTYEQRKIVEFTCHTPFFVTIVVVQW
ADLVICKTRRNSVFQQGMKNKILIFGLFEETALAAFLSYCPGMGVALRMY
PLKPTWWFCAFPYSLLIFVYDEVRKLIIRRRPGGWVEKETYY
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 chain3n23 Chain C Residue 1 [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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PDB3n23 Structural insights into the high affinity binding of cardiotonic steroids to the Na+,K+-ATPase.
Resolution4.6 Å
Binding residue
(original residue number in PDB)		P118 D121 G319 V322 F783 F786 T797 R880
Binding residue
(residue number reindexed from 1)		P94 D97 G295 V298 F759 F762 T773 R856
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D710 D714
Catalytic site (residue number reindexed from 1) D686 D690
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

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3n23, PDBe:3n23, PDBj:3n23
PDBsum3n23
PubMed21182963
UniProtP05024|AT1A1_PIG Sodium/potassium-transporting ATPase subunit alpha-1 (Gene Name=ATP1A1)

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