Structure of PDB 8k69 Chain B Binding Site BS01

Receptor Information
>8k69 Chain B (length=458) Species: 39946 (Oryza sativa Indica Group) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YVLHSIVLIYRFVSLHVHPFWIQLSYFLLISILGSVLLMFLKPSSPEFKP
GYIDMLFLSTSAMTVSGLSTIEMEVLSSSQIVVLTLLMLVGGEVFVSFLG
LMLRLLKRSKRLRWFLGFVVFSYFVVIHVVGFLLVLWYISRVSSAKAPLK
KKGINIALFSFSVTVSSFANGGLVPTNENMAIFSKNPGLLLLFIGQILAG
NTLYPLFLRILIWFLGKVTKLKDLKLMIKNSDELQYDYLLPKLPTAFLAS
TVIGLMASLVTLFGAVDWNSSVFDGLSSYQKIINALFMAVNARHSGENSI
DCSLIAPAVLVLFIILMYLPPSTTFALSNGDEKTANKKAKRKLGLVVQNL
AFSQLACISVFVIVAFITERSRLRNDPLNFSALNMIFEIISAYGNVGLST
GYSCSRLQKLHPGSICQDKPYSLSGWWSDEGKLLLVFVMLYGRLKAFTKG
TGEYWRLW
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(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)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain8k69 Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k69 Structural insights into ion selectivity and transport mechanism of plant HKT transporters
Resolution2.33 Å
Binding residue
(original residue number in PDB)		R281 W285 K314 S322 I325 G326
Binding residue
(residue number reindexed from 1)		R209 W213 K242 S250 I253 G254
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008324 monoatomic cation transmembrane transporter activity
Biological Process
GO:0006812 monoatomic cation transport
GO:0006813 potassium ion transport
GO:0006814 sodium ion transport
GO:0030001 metal ion transport
GO:0055085 transmembrane transport
GO:0098655 monoatomic cation transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8k69, PDBe:8k69, PDBj:8k69
PDBsum8k69
PubMed38570642
UniProtQ93XI5|HKT22_ORYSI Cation transporter HKT2;2 (Gene Name=HKT2;2)

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