Structure of PDB 3a3y Chain A Binding Site BS07

Receptor Information
>3a3y Chain A (length=992) Species: 7797 (Squalus acanthias) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDELKKEVSMDDHKLSLDELHNKYGTDLTRGLTNARAKEILARDGPNSLT
PPPTTPEWIKFCRQLFGGFSILLWIGAILCFLAYGIQAATEDEPANDNLY
LGVVLSTVVIVTGCFSYYQEAKSSRIMDSFKNMVPQQALVIRDGEKSTIN
AEFVVAGDLVEVKGGDRIPADLRIISAHGCKVDNSSLTGESEPQTRSPEF
SSENPLETRNIAFFSTNCVEGTARGVVVYTGDRTVMGRIATLASGLEVGR
TPIAIEIEHFIHIITGVAVFLGVSFFILSLILGYSWLEAVIFLIGIIVAN
VPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKTGTL
TQNRMTVAHMWFDNQIHEADTTENQSGAAFDKTSATWSALSRIAALCNRA
VFQAGQDNVPILKRSVAGDASESALLKCIELCCGSVQGMRDRNPKIVEIP
FNSTNKYQLSIHENEKSSESRYLLVMKGAPERILDRCSTILLNGAEEPLK
EDMKEAFQNAYLELGGLGERVLGFCHFALPEDKYNEGYPFDADEPNFPTT
DLCFVGLMAMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIAKGV
GIISEGNETIEDIAARLNIPIGQVNPRDAKACVVHGSDLKDLSTEVLDDI
LHYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPALKKADIG
VAMGISGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTLT
SNIPEITPFLVFIIGNVPLPLGTVTILCIDLGTDMVPAISLAYEQAESDI
MKRQPRNPKTDKLVNERLISMAYGQIGMIQALGGFFSYFVILAENGFLPM
DLIGKRVRWDDRWISDVEDSFGQQWTYEQRKIVEFTCHTSFFISIVVVQW
ADLIICKTRRNSIFQQGMKNKILIFGLFEETALAAFLSYCPGTDVALRMY
PLKPSWWFCAFPYSLIIFLYDEMRRFIIRRSPGGWVEQETYY
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain3a3y Chain B Residue 3001 [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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PDB3a3y Crystal structure of the sodium-potassium pump (Na+,K+-ATPase) with bound potassium and ouabain.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		S851 G855
Binding residue
(residue number reindexed from 1)		S820 G824
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D376 D717 D721
Catalytic site (residue number reindexed from 1) D345 D686 D690
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:3a3y, PDBe:3a3y, PDBj:3a3y
PDBsum3a3y
PubMed19666591
UniProtQ4H132

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