Structure of PDB 7mgl Chain D Binding Site BS01

Receptor Information
>7mgl Chain D (length=472) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRRRLKYFFMSPCDKFRAKGRKPCKLMLQVVKILVVTVQLILFGLSNQL
AVTFREENTIAFRHLFLLGYSDGADDTFAAYTREQLYQAIFHAVDQYLAL
PDVSLGRYAYVRGGGDPWTNGSGLALCQRYYHRGHVDPANDTFDIDPMVV
TDCIQVDPPERSSYKNLTLKFHKLVNVTIHFRLKTINLQSLINNEIPDCY
TFSVLITFDNKAHSGRIPISLETQAHIQECKHPSVFQHGDNSFRLLFDVV
VILTCSLSFLLCARSLLRGFLLQNEFVGFMWRQRGRVISLWERLEFVNGW
YILLVTSDVLTISGTIMKIGIEAKNLASYDVCSILLGTSTLLVWVGVIRY
LTFFHNYNILIATLRVALPSVMRFCCCVAVIYLGYCFCGWIVLGPYHVKF
RSLSMVSECLFSLINGDDMFVTFAAMQAQQGRSSLVWLFSQLYLYSFISL
FIYMVLSLFIALITGAYDTIKH
Ligand information
Ligand IDZB4
InChIInChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3/t20-,21-/m0/s1
InChIKeyOVTXOMMQHRIKGL-SFTDATJTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccccc1N2CCN(CC2)C3CCCCC3NS(=O)(=O)c4ccccc4
OpenEye OEToolkits 2.0.7COc1ccccc1N2CCN(CC2)[C@H]3CCCC[C@@H]3NS(=O)(=O)c4ccccc4
CACTVS 3.385COc1ccccc1N2CCN(CC2)[CH]3CCCC[CH]3N[S](=O)(=O)c4ccccc4
ACDLabs 12.01O=S(=O)(NC1CCCCC1N1CCN(CC1)c1ccccc1OC)c1ccccc1
CACTVS 3.385COc1ccccc1N2CCN(CC2)[C@H]3CCCC[C@@H]3N[S](=O)(=O)c4ccccc4
FormulaC23 H31 N3 O3 S
NameN-{(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
ChEMBLCHEMBL4856175
DrugBank
ZINCZINC000058085799
PDB chain7mgl Chain A Residue 601 [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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PDB7mgl Atomic insights into ML-SI3 mediated human TRPML1 inhibition.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y499 S503 Y507 M508
Binding residue
(residue number reindexed from 1)		Y445 S449 Y453 M454
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:0006812 monoatomic cation transport
GO:0006816 calcium ion transport
GO:0019722 calcium-mediated signaling
GO:0033572 transferrin transport
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:0010008 endosome 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

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7mgl, PDBe:7mgl, PDBj:7mgl
PDBsum7mgl
PubMed34171299
UniProtQ9GZU1|MCLN1_HUMAN Mucolipin-1 (Gene Name=MCOLN1)

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