Structure of PDB 3wgu Chain A Binding Site BS03

Receptor Information
>3wgu Chain A (length=994) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNA
LTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDN
LYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMS
INAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSP
DFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEG
GQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIV
ANVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKTG
TLTQNRMTVAHMWFDNQIHEADTTENQSGVSFDKTSATWLALSRIAGLCN
RAVFQANQENLPILKRAVAGDASESALLKCIELCCGSVKEMRERYTKIVE
IPFNSTNKYQLSIHKNPNTAEPRHLLVMKGAPERILDRCSSILIHGKEQP
LDEELKDAFQNAYLELGGLGERVLGFCHLFLPDEQFPEGFQFDTDDVNFP
LDNLCFVGLISMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIAK
GVGIISEGNETVEDIAARLNIPVSQVNPRDAKACVVHGSDLKDMTSEQLD
DILKYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPALKKAD
IGVAMGIAGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYT
LTSNIPEITPFLIFIIANIPLPLGTVTILCIDLGTDMVPAISLAYEQAES
DIMKRQPRNPKTDKLVNERLISMAYGQIGMIQALGGFFTYFVILAENGFL
PIHLLGLRVNWDDRWINDVEDSYGQQWTYEQRKIVEFTCHTAFFVSIVVV
QWADLVICKTRRNSVFQQGMKNKILIFGLFEETALAAFLSYCPGMGVALR
MYPLKPTWWFCAFPYSLLIFVYDEVRKLIIRRRPGGWVEKETYY
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3wgu Chain A Residue 2004 [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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PDB3wgu Crystal structure of a Na1-bound Na1,K1-ATPase preceding the E1P state
Resolution2.8 Å
Binding residue
(original residue number in PDB)		T371 D443 E446 F475 S477 K480 Q482 K501 R544 L546 G611 D612 R685
Binding residue
(residue number reindexed from 1)		T349 D421 E424 F453 S455 K458 Q460 K479 R522 L524 G589 D590 R663
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D369 D710 D714
Catalytic site (residue number reindexed from 1) D347 D688 D692
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3wgu, PDBe:3wgu, PDBj:3wgu
PDBsum3wgu
PubMed
UniProtP05024|AT1A1_PIG Sodium/potassium-transporting ATPase subunit alpha-1 (Gene Name=ATP1A1)

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