Structure of PDB 8ijv Chain B Binding Site BS02

Receptor Information
>8ijv Chain B (length=268) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPDTGQMLGRTLSRWVWISLYYVAFYVVMSGIFALCIYVLMRTIDPYTPD
YQDQLKSPGVTLRPDVYGEKGLDISYNVSDSTTWAGLAHTLHRFLAGYSP
AAQEGSINCTSEKYFFQESFLAPNHTKFSCKFTADMLQNCSGRPDPTFGF
AEGKPCFIIKMNRIVKFLPGNSTAPRVDCAFLDQPRDGPPLQVEYFPANG
TYSLHYFPYYGKKAQPHYSNPLVAAKLLNVPRNRDVVIVCKILAEHVSFD
NPHDPYEGKVEFKLKIQK
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 chain8ijv Chain B Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ijv Deep learning driven de novo drug design based on gastric proton pump structures.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R32 I40 S41 Y44 Y48
Binding residue
(residue number reindexed from 1)		R10 I18 S19 Y22 Y26
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0001671 ATPase activator activity
GO:0005515 protein binding
Biological Process
GO:0006813 potassium ion transport
GO:0006814 sodium ion transport
GO:0006883 intracellular sodium ion homeostasis
GO:0007155 cell adhesion
GO:0030007 intracellular potassium ion homeostasis
GO:0036376 sodium ion export across plasma membrane
GO:0071805 potassium ion transmembrane transport
GO:1902600 proton transmembrane transport
GO:1990573 potassium ion import across plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0005889 potassium:proton exchanging ATPase complex
GO:0005890 sodium:potassium-exchanging ATPase complex
GO:0016324 apical plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ijv, PDBe:8ijv, PDBj:8ijv
PDBsum8ijv
PubMed37726448
UniProtP18434|ATP4B_PIG Potassium-transporting ATPase subunit beta (Gene Name=ATP4B)

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