Structure of PDB 4ret Chain C Binding Site BS01

Receptor Information

>4ret Chain C (length=996) Species: 9823 (Sus scrofa)

KERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGP
NALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQN
DNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEK
MSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTR
SPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGL
EGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGI
IVANVPEGLLATVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDK
TGTLTQNRMTVAHMWSDNQIHEADTTENQSGVSFDKTSATWLALSRIAGL
CNRAVFQANQENLPILKRAVAGDASESALLKCIELCCGSVKEMRERYTKI
VEIPFNSTNKYQLSIHKNPNTAEPRHLLVMKGAPERILDRCSSILIHGKE
QPLDEELKDAFQNAYLELGGLGERVLGFCHLFLPDEQFPEGFQFDTDDVN
FPLDNLCFVGLISMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAI
AKGVGIISEGNETVEDIAARLNIPVSQVNPRDAKACVVHGSDLKDMTSEQ
LDDILKYHTEIVFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPASKK
ADIGVAMGIAGSDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIA
YTLTSNIPEITPFLIFIIANIPLPLGTVTILCIDLGTDMVPAISLAYEQA
ESDIMKRQPRNPKTDKLVNEQLISMAYGQIGMIQALGGFFTYFVILAENG
FLPIHLLGLRVNWDDRWINDVEDSYGQQWTYEQRKIVEFTCHTPFFVTIV
VVQWADLVICKTRRNSVFQQGMKNKILIFGLFEETALAAFLSYCPGMGVA
LRMYPLKPTWWFCAFPYSLLIFVYDEVRKLIIRRRPGGWVEKETYY

Ligand information

• Ligand ID: FRU
• InChI: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
• InChIKey: RFSUNEUAIZKAJO-ARQDHWQXSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(OC1(O)CO)CO
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O
  CACTVS 3.341: OC[CH]1O[C](O)(CO)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)(CO)O)O)O)O
  CACTVS 3.341: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
• Formula: C6 H12 O6
• Name: beta-D-fructofuranose;
  beta-D-fructose;
  D-fructose;
  fructose
• ChEMBL: CHEMBL604608
• ZINC: ZINC000001529270
• PDB chain: 4ret Chain H Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ret Structures and characterization of digoxin- and bufalin-bound Na+,K+-ATPase compared with the ouabain-bound complex.
• Resolution: 4.0 Å
• Binding residue (original residue number in PDB): G941 M942 K943
• Binding residue (residue number reindexed from 1): G921 M922 K923
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D710 D714
• Catalytic site (residue number reindexed from 1): D690 D694
• Enzyme Commision number: 7.2.2.13: Na(+)/K(+)-exchanging ATPase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide 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:0016887 ATP hydrolysis activity
• GO:0030955 potassium ion binding
• GO:0031402 sodium ion binding
• GO:0046872 metal ion binding
• GO:0051117 ATPase binding

Biological Process

• GO:0002028 regulation of sodium ion transport
• GO:0006813 potassium ion transport
• GO:0006814 sodium 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:0055085 transmembrane transport
• GO:0086009 membrane repolarization
• GO:1902600 proton transmembrane transport
• GO:1990573 potassium ion import across plasma membrane

Cellular Component

• GO:0005886 plasma membrane
• GO:0005890 sodium:potassium-exchanging ATPase complex
• GO:0016020 membrane
• GO:0016323 basolateral plasma membrane
• GO:0030424 axon
• GO:0042383 sarcolemma
• GO:0042470 melanosome
• GO:0042995 cell projection

External links

• PDB: RCSB:4ret, PDBe:4ret, PDBj:4ret
• PDBsum: 4ret
• PubMed: 25624492
• UniProt: P05024|AT1A1_PIG Sodium/potassium-transporting ATPase subunit alpha-1 (Gene Name=ATP1A1)