Structure of PDB 8ijv Chain A Binding Site BS01

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 IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain8ijv Chain A Residue 1102 [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)		X385 T387 D726
Binding residue
(residue number reindexed from 1)		X335 T337 D676
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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