Structure of PDB 5lg3 Chain A Binding Site BS01

Receptor Information
>5lg3 Chain A (length=307) Species: 198628 (Dickeya dadantii 3937) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVEN
TQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSF
SNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEW
WIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFIL
PLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTT
VIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLA
IGCVLVI
Ligand information
Ligand IDZ80
InChIInChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyZPEIMTDSQAKGNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13
OpenEye OEToolkits 1.7.0CN(C)CCCN1c2ccccc2Sc3c1cc(cc3)Cl
FormulaC17 H19 Cl N2 S
Name3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine;
Chlorpromazine
ChEMBLCHEMBL71
DrugBankDB00477
ZINCZINC000000044027
PDB chain5lg3 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5lg3 Allosteric binding site in a Cys-loop receptor ligand-binding domain unveiled in the crystal structure of ELIC in complex with chlorpromazine.
Resolution3.567 Å
Binding residue
(original residue number in PDB)		I20 I23 F126 V147 T149 E155 D158 W160 I162
Binding residue
(residue number reindexed from 1)		I10 I13 F116 V137 T139 E145 D148 W150 I152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.80,IC50=158uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004888 transmembrane signaling receptor activity
GO:0005216 monoatomic ion channel activity
GO:0005230 extracellular ligand-gated monoatomic ion channel activity
GO:0042802 identical protein binding
Biological Process
GO:0006811 monoatomic ion transport
GO:0007165 signal transduction
GO:0034220 monoatomic ion transmembrane transport
GO:0042391 regulation of membrane potential
Cellular Component
GO:0016020 membrane
GO:0043005 neuron projection

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5lg3, PDBe:5lg3, PDBj:5lg3
PDBsum5lg3
PubMed27791038
UniProtE0SJQ4

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