Structure of PDB 8ouo Chain A Binding Site BS03

Receptor Information
>8ouo Chain A (length=648) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAAARWDLCIDQAVVFIEDAIQYRSINHRVDASSMWLYRRYYSNVCQRTL
SFTIFLILFLAFIETPSSLTSTADVRYRAAPWEPPCGLTESVEVLCLLVF
AADLSVKGYLFGWAHFQKNLWLLGYLVVLVVSLVDWTVSLSLVCHEPLRI
RRLLRPFFLLQNSSMMKKTLKCIRWSLPEMASVGLLLAIHLCLFTMFGML
LFAGGKQDDGQDRERLTYFQNLPESLTSLLVLLTTANNPDVMIPAYSKNR
AYAIFFIVFTVIGSLFLMNLLTAIIYSQFRGYLMKSLQTSLFRRRLGTRA
AFEVLSSMVGAVGVKPQNLLQVLQKVQLDSSHKQAMMEKVRSYGSVLLSA
EEFQKLFNELDRSVVKEHPPRPEYQSPFLQSAQFLFGHYYFDYLGNLIAL
ANLVSICVFLVLDADVLPAERDDFILGILNCVFIVYYLLEMLLKVFALGL
RGYLSYPSNVFDGLLTVVLLVLEISTLAVYRLPHPGWRPEMVGLLSLWDM
TRMLNMLIVFRFLRIIPSMKPMAVVASTVLGLVQNMRAFGGILVVVYYVF
AIIGINLFRGVIVALPSAPCGSFEQLEYWANNFDDFAAALVTLWNLMVVN
NWQVFLDAYRRYSGPWSKIYFVLWWLVSSVIWVNLFLALILENFLHKW
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 chain8ouo Chain A Residue 805 [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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PDB8ouo Structural basis for inhibition of the lysosomal two-pore channel TPC2 by a small molecule antagonist.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L223 P259 L266 P668 W669
Binding residue
(residue number reindexed from 1)		L187 P223 L230 P615 W616
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005245 voltage-gated calcium channel activity
GO:0005248 voltage-gated sodium channel activity
GO:0005262 calcium channel activity
GO:0005515 protein binding
GO:0015280 ligand-gated sodium channel activity
GO:0019901 protein kinase binding
GO:0042802 identical protein binding
GO:0072345 NAADP-sensitive calcium-release channel activity
GO:0080025 phosphatidylinositol-3,5-bisphosphate binding
GO:0097682 intracellularly phosphatidylinositol-3,5-bisphosphate-gated monatomic cation channel activity
Biological Process
GO:0006874 intracellular calcium ion homeostasis
GO:0006939 smooth muscle contraction
GO:0007040 lysosome organization
GO:0010506 regulation of autophagy
GO:0017157 regulation of exocytosis
GO:0019065 receptor-mediated endocytosis of virus by host cell
GO:0019722 calcium-mediated signaling
GO:0033280 response to vitamin D
GO:0034220 monoatomic ion transmembrane transport
GO:0035725 sodium ion transmembrane transport
GO:0048086 negative regulation of developmental pigmentation
GO:0051209 release of sequestered calcium ion into cytosol
GO:0051452 intracellular pH reduction
GO:0070588 calcium ion transmembrane transport
GO:0075509 endocytosis involved in viral entry into host cell
GO:0090117 endosome to lysosome transport of low-density lipoprotein particle
Cellular Component
GO:0005764 lysosome
GO:0005765 lysosomal membrane
GO:0005768 endosome
GO:0005829 cytosol
GO:0010008 endosome membrane
GO:0016020 membrane
GO:0031902 late endosome membrane
GO:0033162 melanosome membrane
GO:0034702 monoatomic ion channel complex
GO:0036020 endolysosome membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ouo, PDBe:8ouo, PDBj:8ouo
PDBsum8ouo
PubMed38815576
UniProtQ8NHX9|TPC2_HUMAN Two pore channel protein 2 (Gene Name=TPCN2)

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