Structure of PDB 8ijl Chain B Binding Site BS02

Receptor Information
>8ijl Chain B (length=266) Species: 10114 (Rattus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGGSWFKILLFYVIFYGCLAGIFIGTIQVMLLTISELKPTYQDRVAPPGL
TQIPQIQKTEISFRPNDPKSYEAYVLNIIRFLEKYKDSAQKDDMIFEDCG
SMPSEPKERGEFNHERGERKVCRFKLDWLGNCSGLNDESYGYKEGKPCII
IKLNRVLGFKPKPPKNYNPNVLPVQCTGKRDEDKDKVGNIEYFGMGGFYG
FPLQYYPYYGKLLQPKYLQPLLAVQFTNLTLDTEIRIECKAYGENIGYSE
KDRFQGRFDVKIEVKS
Ligand information
Ligand IDQ7G
InChIInChI=1S/C56H92O25/c1-24-7-13-56(74-21-24)25(2)37-32(81-56)16-31-29-6-5-27-15-28(8-11-54(27,3)30(29)9-12-55(31,37)4)71-14-10-26(22-72-50-46(69)42(65)48(35(19-59)77-50)79-52-44(67)40(63)38(61)33(17-57)75-52)23-73-51-47(70)43(66)49(36(20-60)78-51)80-53-45(68)41(64)39(62)34(18-58)76-53/h5,24-26,28-53,57-70H,6-23H2,1-4H3/t24-,25+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-,54+,55+,56-/m1/s1
InChIKeyLKBFXDNKNZXHHW-NXLTVWPKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCC[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)CO[C@H]9O[C@H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCCC(CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)CO[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1
OpenEye OEToolkits 2.0.7CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)COC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
ACDLabs 12.01C6=1C(C5C(CC=1)C4CC3C(C(C2(CCC(CO2)C)O3)C)C4(C)CC5)(CCC(C6)OCCC(COC7C(O)C(O)C(C(O7)CO)OC8C(C(O)C(C(O8)CO)O)O)COC9OC(C(C(C9O)O)OC%10C(C(C(O)C(CO)O%10)O)O)CO)C
CACTVS 3.385C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCC[CH](CO[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)CO[CH]9O[CH](CO)[CH](O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10O)[CH](O)[CH]9O
FormulaC56 H92 O25
Name2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain8ijl Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ijl An unusual conformation from Na + -sensitive non-gastric proton pump mutants reveals molecular mechanisms of cooperative Na + -binding.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		G52 L59
Binding residue
(residue number reindexed from 1)		G25 L32
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:0019901 protein kinase binding
GO:0030674 protein-macromolecule adaptor activity
GO:0046982 protein heterodimerization activity
GO:0051117 ATPase binding
Biological Process
GO:0001666 response to hypoxia
GO:0001824 blastocyst development
GO:0006813 potassium ion transport
GO:0006814 sodium ion transport
GO:0006874 intracellular calcium ion homeostasis
GO:0006883 intracellular sodium ion homeostasis
GO:0007155 cell adhesion
GO:0010248 establishment or maintenance of transmembrane electrochemical gradient
GO:0010468 regulation of gene expression
GO:0010882 regulation of cardiac muscle contraction by calcium ion signaling
GO:0030001 metal ion transport
GO:0030007 intracellular potassium ion homeostasis
GO:0035725 sodium ion transmembrane transport
GO:0036376 sodium ion export across plasma membrane
GO:0045087 innate immune response
GO:0046034 ATP metabolic process
GO:0050821 protein stabilization
GO:0055119 relaxation of cardiac muscle
GO:0060048 cardiac muscle contraction
GO:0072659 protein localization to plasma membrane
GO:0086009 membrane repolarization
GO:0098655 monoatomic cation transmembrane transport
GO:1903169 regulation of calcium ion 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:1990573 potassium ion import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0005890 sodium:potassium-exchanging ATPase complex
GO:0005901 caveola
GO:0014704 intercalated disc
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0016328 lateral plasma membrane
GO:0030315 T-tubule
GO:0031090 organelle membrane
GO:0036126 sperm flagellum
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:8ijl, PDBe:8ijl, PDBj:8ijl
PDBsum8ijl
PubMed37482134
UniProtP07340|AT1B1_RAT Sodium/potassium-transporting ATPase subunit beta-1 (Gene Name=Atp1b1)

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