Structure of PDB 8ijl Chain A Binding Site BS06

Receptor Information
>8ijl Chain A (length=982) Species: 10114 (Rattus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDHRLSNTELEQKYGTNIIQGLSSVRATELLARDGPNTLTPPKQTPEIIK
FLKQMVGGFSILLWIGAALCWIAFVIQYVNNSASLDNVYLGAILVLVVIL
TGIFAYYQEAKSTNIMASFSKMIPQQALVIRDAEKKVISAEQLVVGDVVE
IKGGDQIPADIRLVFSQGCKVDNSSLTGESEPQARSTEFTHENPLETKNI
GFYSTTCLEGTATGIVINTGDRTIIGRIASLASGVGSEKTPIAIEIEHFV
HIVAGVAVSIGIIFFITAVCMKYYVLDAIIFLISIIVANVPEGLLATVTV
TLSLTAKRMAKKNCLVKNLEAVETLGSTSIICSDKTGTLTQNRMTVAHLW
FDNQIFVADTSENQTKQAFDQSSGTWASLSKIITLCNRAEFRPGQESVPI
MKRTVVGDASETALLKFSEVILGDVMGIRKRNHKVAEIPFNSTNKFQLSI
HETEDPNNKRFLVVMKGAPERILEKCSTIMINGQEQPLDKSSADSFHTAY
MELGGLGERVLGFCHLYLPAEQFPQSYIFDVDSVNFPTSNFCFVGLLSMI
DPPRSTVPDAVSKCRSAGIKVIMVTGDHPITAKAIAKSVGIISANNETVE
DIAKRRNIAVEQVNKREAKAAVVTGMELKDMTPEQLDELLTNYQEIVFAR
TSPQQKLIIVEGCQRQDAIVAVTGDGVNDSPALKKADIGIAMGIAGSDAA
KNAADMVLLDDNFASIVTGVEEGRLIFDNLKKTIAYTLTKNIAELCPFLI
YIVAGLPLPIGTITILFIDLGTDIIPSIALAYEKAESDIMNRKPRHKKKD
RLVNTQLAIYSYLHIGLMQALGGFLVYFTVYAQQGFWPTSLINLRVAWET
DDINDLEDSYGQEWTRYQRKYLEWTGSTAFFVAIMIQQIADLIIRKTRRN
SIFQQGLFRNKVIWVGIASQVIVALILSYGLGSVPALSFTMLRVQYWFVA
VPHAILIWVYDEMRKLFIRLYPGSWWDKNMYY
Ligand information
Ligand IDQ7G
InChIInChI=1S/C56H92O25/c1-24-7-13-56(74-21-24)25(2)37-32(81-56)16-31-29-6-5-27-15-28(8-11-54(27,3)30(29)9-12-55(31,37)4)71-14-10-26(22-72-50-46(69)42(65)48(35(19-59)77-50)79-52-44(67)40(63)38(61)33(17-57)75-52)23-73-51-47(70)43(66)49(36(20-60)78-51)80-53-45(68)41(64)39(62)34(18-58)76-53/h5,24-26,28-53,57-70H,6-23H2,1-4H3/t24-,25+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-,54+,55+,56-/m1/s1
InChIKeyLKBFXDNKNZXHHW-NXLTVWPKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCC[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)CO[C@H]9O[C@H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCCC(CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)CO[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1
OpenEye OEToolkits 2.0.7CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)COC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
ACDLabs 12.01C6=1C(C5C(CC=1)C4CC3C(C(C2(CCC(CO2)C)O3)C)C4(C)CC5)(CCC(C6)OCCC(COC7C(O)C(O)C(C(O7)CO)OC8C(C(O)C(C(O8)CO)O)O)COC9OC(C(C(C9O)O)OC%10C(C(C(O)C(CO)O%10)O)O)CO)C
CACTVS 3.385C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCC[CH](CO[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)CO[CH]9O[CH](CO)[CH](O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10O)[CH](O)[CH]9O
FormulaC56 H92 O25
Name2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain8ijl Chain A Residue 1113 [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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PDB8ijl An unusual conformation from Na + -sensitive non-gastric proton pump mutants reveals molecular mechanisms of cooperative Na + -binding.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		R953 F957 Q958 V1013 E1016 R1023 L1024
Binding residue
(residue number reindexed from 1)		R899 F903 Q904 V959 E962 R969 L970
Annotation score1
Enzymatic activity
Enzyme Commision number 7.2.2.13: Na(+)/K(+)-exchanging ATPase.
7.2.2.19: H(+)/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:0008900 P-type potassium:proton 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:0006885 regulation of pH
GO:0010038 response to metal ion
GO:0010248 establishment or maintenance of transmembrane electrochemical gradient
GO:0014070 response to organic cyclic compound
GO:0030007 intracellular potassium ion homeostasis
GO:0036376 sodium ion export across plasma membrane
GO:0055075 potassium ion homeostasis
GO:1902600 proton transmembrane transport
GO:1990573 potassium ion import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ijl, PDBe:8ijl, PDBj:8ijl
PDBsum8ijl
PubMed37482134
UniProtP54708|AT12A_RAT Potassium-transporting ATPase alpha chain 2 (Gene Name=Atp12a)

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