Structure of PDB 4hqj Chain A Binding Site BS02

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: ADP
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL14830
• DrugBank: DB16833
• ZINC: ZINC000012360703
• PDB chain: 4hqj Chain A Residue 1101

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): E446 F475 S477 Q482 G502 G611 D612 H613 R685 N713
• Binding residue (residue number reindexed from 1): E415 F444 S446 Q451 G471 G580 D581 H582 R654 N682
• Annotation score: 5

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)