Structure of PDB 6epa Chain A Binding Site BS04

Receptor Information
>6epa Chain A (length=183) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKNSKLKQDTIDRLTTDTYFTEKEIRQWHKGFLKDCPNGLLTEQGFIKIY
KQFFPDGDPSKFASLVFRVFDENNDGAIEFEEFIRALSITSRGNLDEKLH
WAFRLYDVDNDGYITREEMYNIVDAIYQMVGQQPQTEDENTPQKRVDKIF
DQMDKNHDDRLTLEEFREGSKADPRMVQALSLG
Ligand information
Ligand IDBNQ
InChIInChI=1S/C22H18N2OS/c25-21(24-22-23-19-13-7-8-14-20(19)26-22)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24,25)
InChIKeyGYQWKTIZRYVFEM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(CC(=O)Nc2nc3ccccc3s2)c4ccccc4
CACTVS 3.385O=C(CC(c1ccccc1)c2ccccc2)Nc3sc4ccccc4n3
FormulaC22 H18 N2 O S
Name~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide
ChEMBLCHEMBL3235533
DrugBank
ZINCZINC000000651288
PDB chain6epa Chain A Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6epa Deciphering the Inhibition of the Neuronal Calcium Sensor 1 and the Guanine Exchange Factor Ric8a with a Small Phenothiazine Molecule for the Rational Generation of Therapeutic Synapse Function Regulators.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		W30 I51 Y52 F72 F85 T92 W103 L182
Binding residue
(residue number reindexed from 1)		W28 I49 Y50 F70 F83 T90 W101 L180
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.95,Kd=1.13uM
BindingDB: Kd=1130nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008048 calcium sensitive guanylate cyclase activator activity
GO:0046872 metal ion binding
Biological Process
GO:0007268 chemical synaptic transmission
GO:0007269 neurotransmitter secretion
GO:0007528 neuromuscular junction development
GO:0016192 vesicle-mediated transport
GO:0046928 regulation of neurotransmitter secretion
Cellular Component
GO:0005737 cytoplasm
GO:0008021 synaptic vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6epa, PDBe:6epa, PDBj:6epa
PDBsum6epa
PubMed29966094
UniProtQ9VWX8|FRQ2_DROME Frequenin-2 (Gene Name=Frq2)

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