Structure of PDB 3wgv Chain C Binding Site BS04

Receptor Information
>3wgv Chain C (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 IDEFO
InChIInChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1
InChIKeyMNULEGDCPYONBU-AWJDAWNUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C
OpenEye OEToolkits 1.7.6CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C
CACTVS 3.370CC[CH]1CC[CH]2O[C]3(CC[CH](C)[CH](C[CH](C)O)O3)[CH](C)[CH](OC(=O)C=C[CH](C)[CH](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C(=O)[C](C)(O)[CH](O)[CH](C)CC=CC=C1)[CH]2C
CACTVS 3.370CC[C@@H]/1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)/C=C/[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C/1)[C@@H]2C
ACDLabs 12.01O=C2C(O)(C)C(O)C(C)CC=CC=CC(CC)CCC3OC1(OC(C(CC1)C)CC(O)C)C(C)C(OC(=O)C=CC(C)C(O)C(C(=O)C(C)C(O)C2C)C)C3C
FormulaC45 H74 O11
NameOligomycin A;
(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione
ChEMBLCHEMBL1255855
DrugBank
ZINC
PDB chain3wgv Chain C Residue 2013 [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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PDB3wgv Crystal structure of a Na1-bound Na1,K1-ATPase preceding the E1P state
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R87 G92 M95 I285
Binding residue
(residue number reindexed from 1)		R65 G70 M73 I263
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D710 D714
Catalytic site (residue number reindexed from 1) 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:3wgv, PDBe:3wgv, PDBj:3wgv
PDBsum3wgv
PubMed
UniProtP05024|AT1A1_PIG Sodium/potassium-transporting ATPase subunit alpha-1 (Gene Name=ATP1A1)

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