Structure of PDB 5wj9 Chain D Binding Site BS01

Receptor Information
>5wj9 Chain D (length=479) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEDLRRRLKYFFMSPCDKFRAKGRKPCKLMLQVVKILVVTVQLILFGLSN
QLAVTFREENTIAFRHLFLLGYSDGADDTFAAYTREQLYQAIFHAVDQYL
ALPDVSLGRYAYVRGGGDPWTNGSGLALCQRYYHRGHVDPANDTFDIDPM
VVTDCIQVDPPERPPPPPSSYKNLTLKFHKLVNVTIHFRLKTINLQSLIN
NEIPDCYTFSVLITFDNKAHSGRIPISLETQAHIQECKHPSVFQHGDNSF
RLLFDVVVILTCSLSFLLCARSLLRGFLLQNEFVGFMWRQRGRVISLWER
LEFVNGWYILLVTSDVLTISGTIMKIGIEAKNLASYDVCSILLGTSTLLV
WVGVIRYLTFFHNYNILIATLRVALPSVMRFCCCVAVIYLGYCFCGWIVL
GPYHVKFRSLSMVSECLFSLINGDDMFVTFAAMQAQQGRSSLVWLFSQLY
LYSFISLFIYMVLSLFIALITGAYDTIKH
Ligand information
Ligand IDAQV
InChIInChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
InChIKeyKDDHBJICVBONAX-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C
ACDLabs 12.01c12c(cccc1)C(N(C2=O)CC(N3c4c(C(CC3(C)C)C)cccc4)=O)=O
OpenEye OEToolkits 2.0.6C[C@H]1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C
CACTVS 3.385C[C@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14
CACTVS 3.385C[CH]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14
FormulaC22 H22 N2 O3
Name2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione
ChEMBL
DrugBank
ZINCZINC000001208429
PDB chain5wj9 Chain D Residue 900 [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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PDB5wj9 Human TRPML1 channel structures in open and closed conformations.
Resolution3.49 Å
Binding residue
(original residue number in PDB)		C429 V432 A433 Y436 F465 F513
Binding residue
(residue number reindexed from 1)		C382 V385 A386 Y389 F418 F466
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:5wj9, PDBe:5wj9, PDBj:5wj9
PDBsum5wj9
PubMed29019983
UniProtQ9GZU1|MCLN1_HUMAN Mucolipin-1 (Gene Name=MCOLN1)

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