Structure of PDB 4ret Chain B Binding Site BS01

Receptor Information
>4ret Chain B (length=290) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFIWNSEKKEFLGRTGGSWFKILLFYVIFYGCLAGIFIGTIQVMLLTISE
FKPTYQDRVAPPGLTQIPQSQKTEISFRPNDPQSYESYVVSIVRFLEKYK
DLAQKDDMIFEDCGNVPSELKERGEYNNERGERKVCRFRLEWLGNCSGLN
DETYGYKDGKPCVIIKLNRVLGFKPKPPKNESLETYPVMKYNPYVLPVHC
TGKRDEDKEKVGTMEYFGLGGYPGFPLQYYPYYGKLLQPKYLQPLMAVQF
TNLTMDTEIRIECKAYGENIGYSEKDRFQGRFDVKIEVKS
Ligand information
Ligand ID17F
InChIInChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1
InChIKeyWTBFLCSPLLEDEM-JIDRGYQWSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
ACDLabs 12.01O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.370CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC
FormulaC42 H78 N O10 P
NameO-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine;
1,2-Dioleoyl-sn-glycero-3-phospho-L-serine
ChEMBLCHEMBL4165044
DrugBankDB18573
ZINCZINC000085588324
PDB chain4ret Chain B Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ret Structures and characterization of digoxin- and bufalin-bound Na+,K+-ATPase compared with the ouabain-bound complex.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		I35 L36 Y39
Binding residue
(residue number reindexed from 1)		I22 L23 Y26
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001671 ATPase activator activity
GO:0005391 P-type sodium:potassium-exchanging transporter activity
GO:0005515 protein binding
GO:0030674 protein-macromolecule adaptor activity
GO:0051117 ATPase binding
Biological Process
GO:0006813 potassium ion transport
GO:0006814 sodium ion transport
GO:0006883 intracellular sodium ion homeostasis
GO:0007155 cell adhesion
GO:0010248 establishment or maintenance of transmembrane electrochemical gradient
GO:0030007 intracellular potassium ion homeostasis
GO:0036376 sodium ion export across plasma membrane
GO:0045087 innate immune response
GO:0055085 transmembrane transport
GO:0086009 membrane repolarization
GO:1902600 proton transmembrane transport
GO:1903278 positive regulation of sodium ion export across plasma membrane
GO:1903288 positive regulation of potassium ion import across plasma membrane
GO:1903408 positive regulation of P-type sodium:potassium-exchanging transporter activity
GO:1990573 potassium ion import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0005890 sodium:potassium-exchanging ATPase complex
GO:0016324 apical plasma membrane
GO:0042383 sarcolemma

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ret, PDBe:4ret, PDBj:4ret
PDBsum4ret
PubMed25624492
UniProtP05027|AT1B1_PIG Sodium/potassium-transporting ATPase subunit beta-1 (Gene Name=ATP1B1)

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