Structure of PDB 8ijl Chain A Binding Site BS04

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 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 chain8ijl Chain A Residue 1109 [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)		G309 V310
Binding residue
(residue number reindexed from 1)		G255 V256
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

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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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