Structure of PDB 8ijl Chain B Binding Site BS01

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 IDCLR
InChIInChI=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
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(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 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(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 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain8ijl Chain B Residue 402 [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)
W32 Y39 Y43
Binding residue
(residue number reindexed from 1)
W5 Y12 Y16
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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