Structure of PDB 7sq9 Chain C Binding Site BS01

Receptor Information
>7sq9 Chain C (length=469) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRRRLKYFFMSPCDKFRAKGRKPCKLMLQVVKILVVTVQLILFGLSNQL
VVTFREENTIAFRHLFLLGYSDGSDDTFAAYTQEQLYQAIFYAVDQYLIL
PEISLGRYAYVRGGGGPWANGSALALCQRYYHRGHVDPANDTFDIDPRVV
TDCIQVDPPDRASYKNLTLKFHKLINVTIHFQLKTINLQSLINNEIPDCY
TFSILITFDNKAHSGRIPIRLETKTHIQECKHPSVSRHFRLLFDVVVILT
CSLSFLLCARSLLRGFLLQNEFVVFMWRRRGREISLWERLEFVNGWYILL
VTSDVLTISGTVMKIGIEAKNLASYDVCSILLGTSTLLVWVGVIRYLTFF
HKYNILIATLRVALPSVMRFCCCVAVIYLGYCFCGWIVLGPYHVKFRSLS
MVSECLFSLINGDDMFVTFAAMQAQQGHSSLVWLFSQLYLYSFISLFIYM
VLSLFIALITGAYDTIKHP
Ligand information
Ligand IDA4I
InChIInChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1
InChIKeyCBPNZQVSJQDFBE-FUXHJELOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(CO)(CO)C(=O)OC1CCC(CC1OC)CC(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(=O)C1)CCC2C
CACTVS 3.385CO[C@@H]1C[C@@H](CC[C@H]1OC(=O)C(C)(CO)CO)C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC
OpenEye OEToolkits 2.0.7CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC
CACTVS 3.385CO[CH]1C[CH](CC[CH]1OC(=O)C(C)(CO)CO)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC
FormulaC56 H87 N O16
Name(1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;
Temsirolimus
ChEMBLCHEMBL1201182
DrugBankDB06287
ZINC
PDB chain7sq9 Chain A Residue 602 [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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PDB7sq9 Structural mechanism of allosteric activation of TRPML1 by PI(3,5)P 2 and rapamycin.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		Y499 S503 L504 Y507
Binding residue
(residue number reindexed from 1)		Y441 S445 L446 Y449
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005253 monoatomic anion channel activity
GO:0005261 monoatomic cation channel activity
GO:0005262 calcium channel activity
GO:0005267 potassium channel activity
GO:0005272 sodium channel activity
GO:0005381 iron ion transmembrane transporter activity
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0008324 monoatomic cation transmembrane transporter activity
GO:0042802 identical protein binding
GO:0072345 NAADP-sensitive calcium-release channel activity
GO:0097682 intracellularly phosphatidylinositol-3,5-bisphosphate-gated monatomic cation channel activity
GO:0099604 ligand-gated calcium channel activity
Biological Process
GO:0002250 adaptive immune response
GO:0006816 calcium ion transport
GO:0016197 endosomal transport
GO:0019722 calcium-mediated signaling
GO:0034220 monoatomic ion transmembrane transport
GO:0034755 iron ion transmembrane transport
GO:0035725 sodium ion transmembrane transport
GO:0051209 release of sequestered calcium ion into cytosol
GO:0051289 protein homotetramerization
GO:0070588 calcium ion transmembrane transport
GO:0071277 cellular response to calcium ion
GO:0071467 cellular response to pH
GO:0071805 potassium ion transmembrane transport
GO:0090382 phagosome maturation
GO:0097352 autophagosome maturation
GO:0098655 monoatomic cation transmembrane transport
GO:0098656 monoatomic anion transmembrane transport
GO:1901660 calcium ion export
GO:1905673 positive regulation of lysosome organization
Cellular Component
GO:0001891 phagocytic cup
GO:0005654 nucleoplasm
GO:0005764 lysosome
GO:0005765 lysosomal membrane
GO:0005768 endosome
GO:0005770 late endosome
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030670 phagocytic vesicle membrane
GO:0031902 late endosome membrane
GO:0042995 cell projection
GO:0043231 intracellular membrane-bounded organelle
GO:0043235 receptor complex
GO:0097708 intracellular vesicle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7sq9, PDBe:7sq9, PDBj:7sq9
PDBsum7sq9
PubMed35131932
UniProtQ99J21|MCLN1_MOUSE Mucolipin-1 (Gene Name=Mcoln1)

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