Structure of PDB 4twd Chain E Binding Site BS01

Receptor Information
>4twd Chain E (length=307) Species: 556 (Dickeya chrysanthemi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVDVSVSIFINKIYGVNTLEQTYKVDGYIVAQWTGKPRKTPGDKPLIVEN
TQIERWINNGLWVPALEFINVVGSPDTGNKRLMLFPDGRVIYNARFLGSF
SNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENADNEEIDEW
WIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFIL
PLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYASYTSNILPRLPYTT
VIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLA
IGCVLVI
Ligand information
Ligand ID377
InChIInChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/t9-,10+,11-,12-
InChIKeyBUGYDGFZZOZRHP-CDECOKDKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC12CC3CC(C1)(CC(C3)(C2)N)C
ACDLabs 12.01NC12CC3(CC(C1)(CC(C2)C3)C)C
CACTVS 3.385C[C]12CC3C[C](C)(C1)CC(N)(C3)C2
CACTVS 3.385C[C@@]12CC3C[C@@](C)(C1)CC(N)(C3)C2
OpenEye OEToolkits 1.9.2C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)N)C
FormulaC12 H21 N
NameMemantine
ChEMBL
DrugBank
ZINCZINC000100210150
PDB chain4twd Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4twd The Prokaryote Ligand-Gated Ion Channel ELIC Captured in a Pore Blocker-Bound Conformation by the Alzheimer's Disease Drug Memantine.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		E131 Y175 F188
Binding residue
(residue number reindexed from 1)		E121 Y165 F178
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.08,IC50=8.3uM
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
Biological Process
GO:0006811 monoatomic ion transport
GO:0034220 monoatomic ion transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4twd, PDBe:4twd, PDBj:4twd
PDBsum4twd
PubMed25199693
UniProtP0C7B7|ELIC_DICCH Cys-loop ligand-gated ion channel

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