Structure of PDB 8ijw Chain A Binding Site BS02

Receptor Information
>8ijw 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 IDPXR
InChIInChI=1S/C22H27NO2/c1-23-15-18-11-13-21(14-12-18)24-17-20-9-5-6-10-22(20)25-16-19-7-3-2-4-8-19/h2-4,6-8,10-11,13,23H,5,9,12,14-17H2,1H3
InChIKeyJMIJSVWEMHQQSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCC1=CC=C(CC1)OCC2=C(OCc3ccccc3)C=CCC2
OpenEye OEToolkits 2.0.7CNCC1=CC=C(CC1)OCC2=C(C=CCC2)OCc3ccccc3
FormulaC22 H27 N O2
NameN-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine
ChEMBL
DrugBank
ZINC
PDB chain8ijw Chain A Residue 1104 [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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PDB8ijw Deep learning driven de novo drug design based on gastric proton pump structures.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		A123 N138 A335 A339 E343 N792 E795 Y799 I816 E820
Binding residue
(residue number reindexed from 1)		A73 N88 A285 A289 E293 N742 E745 Y749 I766 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:8ijw, PDBe:8ijw, PDBj:8ijw
PDBsum8ijw
PubMed37726448
UniProtP19156|ATP4A_PIG Potassium-transporting ATPase alpha chain 1 (Gene Name=ATP4A)

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