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BioLiP

Structure of PDB 8ijm Chain A Binding Site BS01

Receptor Information
>8ijm Chain A (length=976) Species: 10114 (Rattus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMDLDDHRLSNTELEQKYGTNIIQGLSSVRATELLARDGPNTLTPPKQTP
EIIKFLKQMVGGFSILLWIGAALCWIAFVIQYVNNSASLDNVYLGAILVL
VVILTGIFAYYQEAKSTNIMASFSKMIPQQALVIRDAEKKVISAEQLVVG
DVVEIKGGDQIPADIRLVFSQGCKVDQARSTEFTHENPLETKNIGFYSTT
CLEGTATGIVINTGDRTIIGRIASLASGVGSEKTPIAIEIEHFVHIVAGV
AVSIDIIFFITAVCMKYYVLDAIIFLISIIVANVPEGLLATVTVTLSLTA
KRMAKKNCLVKNLEAVETLGSTSIICSDKTGTLTQNRMTVAHLWFDNQIF
VADTSENQTKQAFDQSSGTWASLSKIITLCNRAEFRPGQESVPIMKRTVV
GDASETALLKFSEVILGDVMGIRKRNHKVAEIPFNSTNKFQLSIHETEDP
NNKRFLVVMKGAPERILEKCSTIMINGQEQPLDKSSADSFHTAYMELGGL
GERVLGFCHLYLPAEQFPQSYIFDVDSVNFPTSNFCFVGLLSMIDPPRST
VPDAVSKCRSAGIKVIMVTGDHPITAKAIAKSVGIISANNETVEDIAKRR
NIAVEQVNKREAKAAVVTGMELKDMTPEQLDELLTNYQEIVFARTSPQQK
LIIVEGCQRQDAIVAVTGDGVNDSPALKKADIGIAMGIAGSDAAKNAADM
VLLDDNFASIVTGVEEGRLIFDNLKKTIAYTLTANIAELCPFLIYIVAGL
PLPIGTITILFIDLGTDIIPSIALAYEKAESDIMNRKPRHKKKDRLVNTQ
LAIYSYLHIGLMQALGGFLVYFTVYAQQGFWPTSLINLRVAWETDDINDL
EDSYGQEWTRYQRKYLEWTGSTAFFVAIMIQQIADLIIRKTRRNSIFQQG
LFRNKVIWVGIASQVIVALILSYGLGSVPALSFTMLRVQYWFVAVPHAIL
IWVYDEMRKLFIRLYPGSWWDKNMYY
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain8ijm Chain A Residue 1101 [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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PDB8ijm An unusual conformation from Na + -sensitive non-gastric proton pump mutants reveals molecular mechanisms of cooperative Na + -binding.
Resolution3.13 Å
Binding residue
(original residue number in PDB)		D388 T390 D462 S464 E465 F494 K520 R563 L565
Binding residue
(residue number reindexed from 1)		D328 T330 D402 S404 E405 F434 K460 R503 L505
Annotation score3
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:8ijm, PDBe:8ijm, PDBj:8ijm
PDBsum8ijm
PubMed37482134
UniProtP54708|AT12A_RAT Potassium-transporting ATPase alpha chain 2 (Gene Name=Atp12a)

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