Structure of PDB 4hqj Chain A Binding Site BS06

Receptor Information

>4hqj Chain A (length=985) Species: 9823 (Sus scrofa)

VSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALTPPPTTPE
WVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLYLGVVLSA
VVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSINAEEVVVG
DLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLE
TRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAAEI
EHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLA
TVTVCLTLTAKRMARKNCLVKNLEAVETLGSTSTICSDKTGTLTQNRMTV
AHMWSDNQIHEADTTENQSGVSFDKTSATWLALSRIAGLCNRAVFQANQE
NLPILKRAVAGDASESALLKCIELCCGSVKEMRERYTKIVEIPFNSTNKY
QLSIHKNPNTAEPRHLLVMKGAPERILDRCSSILIHGKEQPLDEELKDAF
QNAYLELGGLGERVLGFCHLFLPDEQFPEGFQFDTDDVNFPLDNLCFVGL
ISMIDPPRAAVPDAVGKCRSAGIKVIMVTGDHPITAKAIAKGVGIISEGN
ETVEDIAARLNIPVSQVNPRDAKACVVHGSDLKDMTSEQLDDILKYHTEI
VFARTSPQQKLIIVEGCQRQGAIVAVTGDGVNDSPASKKADIGVAMGIAG
SDVSKQAADMILLDDNFASIVTGVEEGRLIFDNLKKSIAYTLTSNIPEIT
PFLIFIIANIPLPLGTVTILCIDLGTDMVPAISLAYEQAESDIMKRQPRN
PKTDKLVNEQLISMAYGQIGMIQALGGFFTYFVILAENGFLPIHLLGLRV
NWDDRWINDVEDSYGQQWTYEQRKIVEFTCHTPFFVTIVVVQWADLVICK
TRRNSVFQQGMKNKILIFGLFEETALAAFLSYCPGMGVALRMYPLKPTWW
FCAFPYSLLIFVYDEVRKLIIRRRPGGWVEKETYY

Ligand information

• Ligand ID: CLR
• InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: HVYWMOMLDIMFJA-DPAQBDIFSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
  CACTVS 3.341: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
  ACDLabs 10.04: OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
  OpenEye OEToolkits 1.5.0: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
  CACTVS 3.341: CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
• Formula: C27 H46 O
• Name: CHOLESTEROL
• ChEMBL: CHEMBL112570
• DrugBank: DB04540
• ZINC: ZINC000003875383
• PDB chain: 4hqj Chain A Residue 1108

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4hqj Crystal structure of Na+, K(+)-ATPase in the Na(+)-bound state.
• Resolution: 4.3 Å
• Binding residue (original residue number in PDB): F860 V864 E868 C983
• Binding residue (residue number reindexed from 1): F829 V833 E837 C952
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D369 D710 D714
• Catalytic site (residue number reindexed from 1): D338 D679 D683
• 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:4hqj, PDBe:4hqj, PDBj:4hqj
• PDBsum: 4hqj
• PubMed: 24051246
• UniProt: P05024|AT1A1_PIG Sodium/potassium-transporting ATPase subunit alpha-1 (Gene Name=ATP1A1)