Structure of PDB 7efm Chain A Binding Site BS02

Receptor Information
>7efm Chain A (length=987) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMEINDHQLSVAELEQKYQTSATKGLSASLAAELLLRDGPNALRPPRGTP
EYVKFARQLAGGLQCLMWVAAAICLIAFAIQASEGDLTTDDNLYLALALI
AVVVVTGCFGYYQEFKSTNIIASFKNLVPQQATVIRDGDKFQINADQLVV
GDLVEMKGGDRVPADIRILQAQGCKVDNSSLTGESEPQTRSPECTHESPL
ETRNIAFFSTMCLEGTAQGLVVNTGDRTIIGRIASLASGVENEKTPIAIE
IEHFVDIIAGLAILFGATFFIVAMCIGYTFLRAMVFFMAIVVANVPEGLL
ATVTVCLSLTAKRLASKNCVVKNLEAVETLGSTSVICSDKTGTLTQNRMT
VSHLWFDNHIHSADTTEDQSGQTFDQSSETWRALCRVLTLCNRAAFKSGQ
DAVPVPKRIVIGDASETALLKFSELTLGNAMGYRERFPKVCEIPFNSTNK
FQLSIHTLEDPRDPRHVLVMKGAPERVLERCSSILIKGQELPLDEQWREA
FQTAYLSLGGLGERVLGFCQLYLSEKDYPPGYAFDVEAMNFPTSGLCFAG
LVSMIDPPRATVPDAVLKCRTAGIRVIMVTGDHPITAKAIAASVGIISEG
SETVEDIAARLRVPVDQVNRKDARACVINGMQLKDMDPSELVEALRTHPE
MVFARTSPQQKLVIVESCQRLGAIVAVTGDGVNDSPALKKADIGVAMGIA
GSDAAKNAADMILLDDNFASIVTGVEQGRLIFDNLKKSIAYTLTSNIPEL
TPYLIYITVSVPLPLGCITILFIDLCTDIFPSVSLAYEKAESDIMHLRPR
NPKRDRLVNEPLAAYSYFQIGAIQSFAGFTDYFTAMAQEGWFPLLCVGLR
PQWENHHLQDLQDSYGQEWTFGQRLYQQYTCYTVFFISIEMCQIADVLIR
KTRRLSAFQQGFFRNRILVIAIVFQVCIGCFLCYCPGMPNIFNFMPIRFQ
WWLVPMPFSLLIFVYDEIRKLGVRCCPGSWWDQELYY
Ligand information
Ligand IDJ3C
InChIInChI=1S/C18H19N3O2/c1-10-11(2)21-9-8-13-15(18(21)19-10)20-14(17(23)16(13)22)12-6-4-3-5-7-12/h3-9,14,16-17,20,22-23H,1-2H3/t14-,16+,17+/m0/s1
InChIKeyFHHGNULEXOWEKU-USXIJHARSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc2n(ccc3[C@@H](O)[C@H](O)[C@@H](Nc23)c4ccccc4)c1C
OpenEye OEToolkits 2.0.7Cc1c(n2ccc3c(c2n1)NC(C(C3O)O)c4ccccc4)C
CACTVS 3.385Cc1nc2n(ccc3[CH](O)[CH](O)[CH](Nc23)c4ccccc4)c1C
OpenEye OEToolkits 2.0.7Cc1c(n2ccc3c(c2n1)N[C@H]([C@H]([C@@H]3O)O)c4ccccc4)C
FormulaC18 H19 N3 O2
Name(7R,8R,9S)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridine-7,8-diol
ChEMBL
DrugBank
ZINC
PDB chain7efm Chain A Residue 1104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7efm Gastric proton pump with two occluded K + engineered with sodium pump-mimetic mutations.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		A123 D137 N138 A335 Y799 L811 C813 I816
Binding residue
(residue number reindexed from 1)		A77 D91 N92 A289 Y753 L765 C767 I770
Annotation score1
Enzymatic activity
Enzyme Commision number 7.2.2.19: H(+)/K(+)-exchanging ATPase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion 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:0030955 potassium ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006813 potassium 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:0071805 potassium ion transmembrane transport
GO:1902600 proton transmembrane transport
GO:1990573 potassium ion import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0005889 potassium:proton exchanging ATPase complex
GO:0016020 membrane
GO:0016324 apical plasma membrane

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7efm, PDBe:7efm, PDBj:7efm
PDBsum7efm
PubMed34588453
UniProtP19156|ATP4A_PIG Potassium-transporting ATPase alpha chain 1 (Gene Name=ATP4A)

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