Structure of PDB 8ijv Chain A Binding Site BS02

Receptor Information
>8ijv Chain A (length=983) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDHQLSVAELEQKYQTSATKGLSASLAAELLLRDGPNALRPPRGTPEYVK
FARQLAGGLQCLMWVAAAICLIAFAIQASEGDLTTDDNLYLALALIAVVV
VTGCFGYYQEFKSTNIIASFKNLVPQQATVIRDGDKFQINADQLVVGDLV
EMKGGDRVPADIRILQAQGCKVDNSSLTGESEPQTRSPECTHESPLETRN
IAFFSTMCLEGTAQGLVVNTGDRTIIGRIASLASGVENEKTPIAIEIEHF
VDIIAGLAILFGATFFIVAMCIGYTFLRAMVFFMAIVVAYVPEGLLATVT
VCLSLTAKRLASKNCVVKNLEAVETLGSTSVICSDKTGTLTQNRMTVSHL
WFDNHIHSADTTEDQSGQTFDQSSETWRALCRVLTLCNRAAFKSGQDAVP
VPKRIVIGDASETALLKFSELTLGNAMGYRERFPKVCEIPFNSTNKFQLS
IHTLEDPRDPRHVLVMKGAPERVLERCSSILIKGQELPLDEQWREAFQTA
YLSLGGLGERVLGFCQLYLSEKDYPPGYAFDVEAMNFPTSGLCFAGLVSM
IDPPRATVPDAVLKCRTAGIRVIMVTGDHPITAKAIAASVGIISEGSETV
EDIAARLRVPVDQVNRKDARACVINGMQLKDMDPSELVEALRTHPEMVFA
RTSPQQKLVIVESCQRLGAIVAVTGDGVNDSPALKKADIGVAMGIAGSDA
AKNAADMILLDDNFASIVTGVEQGRLIFDNLKKSIAYTLTKNIPELTPYL
IYITVSVPLPLGCITILFIELCTDIFPSVSLAYEKAESDIMHLRPRNPKR
DRLVNEPLAAYSYFQIGAIQSFAGFTDYFTAMAQEGWFPLLCVGLRPQWE
NHHLQDLQDSYGQEWTFGQRLYQQYTCYTVFFISIEMCQIADVLIRKTRR
LSAFQQGFFRNRILVIAIVFQVCIGCFLCYCPGMPNIFNFMPIRFQWWLV
PMPFSLLIFVYDEIRKLGVRCCPGSWWDQELYY
Ligand information
Ligand IDPWI
InChIInChI=1S/C18H17Cl2NO/c1-21-10-2-3-11-22-13-15-12-17(20)8-9-18(15)14-4-6-16(19)7-5-14/h4-9,12,21H,10-11,13H2,1H3
InChIKeyFJNMVNJFSRLFRZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCC#CCOCc1cc(Cl)ccc1c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7CNCC#CCOCc1cc(ccc1c2ccc(cc2)Cl)Cl
FormulaC18 H17 Cl2 N O
Name4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-N-methyl-but-2-yn-1-amine
ChEMBL
DrugBank
ZINC
PDB chain8ijv Chain A Residue 1106 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ijv Deep learning driven de novo drug design based on gastric proton pump structures.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N138 L141 A335 V338 A339 V341 E343 Y799 E820
Binding residue
(residue number reindexed from 1)		N88 L91 A285 V288 A289 V291 E293 Y749 E770
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ijv, PDBe:8ijv, PDBj:8ijv
PDBsum8ijv
PubMed37726448
UniProtP19156|ATP4A_PIG Potassium-transporting ATPase alpha chain 1 (Gene Name=ATP4A)

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