Structure of PDB 5ylv Chain A Binding Site BS01

Receptor Information
>5ylv 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]
EMEINDHQLSVAELEQKYQTSATKGLSASLAAELLLRDGPNALRPPRGTP
EYVKFARQLAGGLQCLMWVAAAICLIAFAIQASEGDLTTDDNLYLALALI
AVVVVTGCFGYYQEFKSTNIIASFKNLVPQQATVIRDGDKFQINADQLVV
GDLVEMKGGDRVPADIRILQAQGCKVDNSSLTGESEPQTRSPECTHESPL
ETRNIAFFSTMCLEGTAQGLVVNTGDRTIIGRIASLASGVENEKTPIAIE
IEHFVDIIAGLAILFGATFFIVAMCIGYTFLRAMVFFMAIVVAYVPEGLL
ATVTVCLSLTAKRLASKNCVVKNLEAVETLGSTSVICSDKTGTLTQNRMT
VSHLWFDNHIHSADTTEDQSGQTFDQSSETWRALCRVLTLCNRAAFKSGQ
DAVPVPKRIVIGDASETALLKFSELTLGNAMGYRERFPKVCEIPFNSTNK
FQLSIHTLEDPRDPRHVLVMKGAPERVLERCSSILIKGQELPLDEQWREA
FQTAYLSLGGLGERVLGFCQLYLSEKDYPPGYAFDVEAMNFPTSGLCFAG
LVSMIDPPRATVPDAVLKCRTAGIRVIMVTGDHPITAKAIAASVGIISEG
SETVEDIAARLRVPVDQVNRKDARACVINGMQLKDMDPSELVEALRTHPE
MVFARTSPQQKLVIVESCQRLGAIVAVTGDGVNDSPALKKADIGVAMGIA
GSDAAKNAADMILLDDNFASIVTGVEQGRLIFDNLKKSIAYTLTKNIPEL
TPYLIYITVSVPLPLGCITILFIELCTDIFPSVSLAYEKAESDIMHLRPR
NPKRDRLVNEPLAAYSYFQIGAIQSFAGFTDYFTAMAQEGWFPLLCVGLR
PQWENHHLQDLQDSYGQEWTFGQRLYQQYTCYTVFFISIEMCQIADVLIR
KTRRLSAFQQGFFRNRILVIAIVFQVCIGCFLCYCPGMPNIFNFMPIRFQ
WWLVPMPFSLLIFVYDEIRKLGVRCCPGSWWDQELYY
Ligand information
Ligand ID8WX
InChIInChI=1S/C17H15N3O/c1-13-15(9-10-18)20-11-5-8-16(17(20)19-13)21-12-14-6-3-2-4-7-14/h2-8,11H,9,12H2,1H3
InChIKeyPYKJFEPAUKAXNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(n2cccc(c2n1)OCc3ccccc3)CC#N
CACTVS 3.385Cc1nc2n(cccc2OCc3ccccc3)c1CC#N
FormulaC17 H15 N3 O
Name2-(2-methyl-8-phenylmethoxy-imidazo[1,2-a]pyridin-3-yl)ethanenitrile
ChEMBLCHEMBL47529
DrugBank
ZINCZINC000000002675
PDB chain5ylv Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ylv Crystal structures of the gastric proton pump
Resolution2.79978 Å
Binding residue
(original residue number in PDB)		A123 N138 M334 A335 E795 Y799 L811 C813
Binding residue
(residue number reindexed from 1)		A77 N92 M288 A289 E749 Y753 L765 C767
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.82,Ki=150nM
BindingDB: IC50=101nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ylv, PDBe:5ylv, PDBj:5ylv
PDBsum5ylv
PubMed29618813
UniProtP19156|ATP4A_PIG Potassium-transporting ATPase alpha chain 1 (Gene Name=ATP4A)

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