Structure of PDB 5ylu Chain A Binding Site BS01

Receptor Information
>5ylu Chain A (length=977) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEINDHQLSVAELEQKYQTSATKGLSASLAAELLLRDGPNALRPPRGTPE
YVKFARQLAGGLQCLMWVAAAICLIAFAIQASEGDLTTDDNLYLALALIA
VVVVTGCFGYYQEFKSTNIIASFKNLVPQQATVIRDGDKFQINADQLVVG
DLVEMKGGDRVPADIRILQAQGCKVDNSSLTGESEPQTRSPECTHESPLE
TRNIAFFSTMCLEGTAQGLVVNTGDRTIIGRIASLASGVENEKTPIAIEI
EHFVDIIAGLAILFGATFFIVAMCIGYTFLRAMVFFMAIVVAYVPEGLLA
TVTVCLSLTAKRLASKNCVVKNLEAVETLGSTSVICSDKTGTLTQNRMTV
SHLWFDNHIHSADTTEDQSGQTFDQSSETWRALCRVLTLCNRAAFKSGQD
AVPVPKRIVIGDASETALLKFSELTLGNAMGYRERFPKVCEIPFNSTNKF
QLSIHTLEDPRDPRHVLVMKGAPERVLERCSSILIKGQELPLDEQWREAF
QTAYLSLGGLGERVLGFCQLYLSEKDYPPGYAFDVEAMNFPTSGLCFAGL
VSMIDPPRATVPDAVLKCRTAGIRVIMVTGDHPITAKAIAASVGIISEGS
ETVEDIAARLRVPVDQVNRKDARACVINGMQLKDMDPSELVEALRTHPEM
VFARTSPQQKLVIVESCQRLGAIVAVTGDGVNDSPALKKADIGVAMGIAG
SDAAKNAADMILLDDNFASIVTGVEQGRLIFDNLKKSIAYTLTKNIPELT
PYLIYITVSVPLPLGCITILFIELCTDIFPSVSLAYEKAESDIMHLRPRN
PKRDRLVNEPLAAYSYFQIGAIQSFAGFTDYFTAMAQEGWFPLLCVGLRP
QWENHHLQDLQDSYGQEWTFGQRLYQQYTCYTVFFISIEMCQIADVLIRK
TRRLSAFQQGFFRNRILVIAIVFQVCIGCFLCYCPGMPNIFNFMPIRFQW
WLVPMPFSLLIFVYDEIRKLGVRCCPG
Ligand information
Ligand IDHKT
InChIInChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3
InChIKeyBFDBKMOZYNOTPK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNCc1cc(n(c1)S(=O)(=O)c2cccnc2)c3ccccc3F
CACTVS 3.385CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3
FormulaC17 H16 F N3 O2 S
Name1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine;
Vonoprazan
ChEMBLCHEMBL2079130
DrugBankDB11739
ZINCZINC000034842823
PDB chain5ylu 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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PDB5ylu Crystal structures of the gastric proton pump
Resolution2.79989 Å
Binding residue
(original residue number in PDB)		L141 A335 A339 V341 E343 L796 Y799 C813 I816
Binding residue
(residue number reindexed from 1)		L94 A288 A292 V294 E296 L749 Y752 C766 I769
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.62,Ki=2.4nM
BindingDB: IC50=22.0nM
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:5ylu, PDBe:5ylu, PDBj:5ylu
PDBsum5ylu
PubMed29618813
UniProtP19156|ATP4A_PIG Potassium-transporting ATPase alpha chain 1 (Gene Name=ATP4A)

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