Structure of PDB 7mgl Chain D Binding Site BS02

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 D 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)		C429 V432 A433 Y436 F513
Binding residue
(residue number reindexed from 1)		C375 V378 A379 Y382 F459
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
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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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