Structure of PDB 5aan Chain A Binding Site BS04

Receptor Information
>5aan 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 IDXOC
InChIInChI=1S/C19H21N3OS/c23-19(14-21-12-6-1-7-13-21)20-22-15-8-2-4-10-17(15)24-18-11-5-3-9-16(18)22/h2-5,8-11H,1,6-7,12-14H2,(H,20,23)
InChIKeyALVVXSSFOOYRDP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)N(c3ccccc3S2)NC(=O)CN4CCCCC4
CACTVS 3.385O=C(CN1CCCCC1)NN2c3ccccc3Sc4ccccc24
FormulaC19 H21 N3 O S
NameN-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide;
FD44
ChEMBLCHEMBL1938454
DrugBank
ZINCZINC000073195989
PDB chain5aan Chain A Residue 1189 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5aan Interference of the complex between NCS-1 and Ric8a with phenothiazines regulates synaptic function and is an approach for fragile X syndrome.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W30 Y52 F85 W103 L182
Binding residue
(residue number reindexed from 1)		W28 Y50 F83 W101 L180
Annotation score1
Binding affinityMOAD: Kd=71uM
PDBbind-CN: -logKd/Ki=4.15,Kd=71uM
BindingDB: Kd=71000nM
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:5aan, PDBe:5aan, PDBj:5aan
PDBsum5aan
PubMed28119500
UniProtQ9VWX8|FRQ2_DROME Frequenin-2 (Gene Name=Frq2)

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