Structure of PDB 4a97 Chain A Binding Site BS01

Receptor Information
>4a97 Chain A (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
SNDMDFRLFPFDRQQFVLELEPFSYNNQQLRFSDIQVYTENIDNEEIDEW
WIRGKASTHISDIRYDHLSSVQPNQNEFSRITVRIDAVRNPSYYLWSFIL
PLGLIIAASWSVFWLESFSERLQTSFTLMLTVVAYAFYTSNILPRLPYTT
VIDQMIIAGYGSIFAAILLIIFAHHRQANGVEDDLLIQRCRLAFPLGFLA
IGCVLVI
Ligand information
Ligand IDZPC
InChIInChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1
InChIKeyGBBSUAFBMRNDJC-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C(=O)OC2c3c(nccn3)C(=O)N2c4ccc(cn4)Cl
ACDLabs 12.01O=C(OC3c1nccnc1C(=O)N3c2ncc(Cl)cc2)N4CCN(C)CC4
CACTVS 3.370CN1CCN(CC1)C(=O)O[CH]2N(C(=O)c3nccnc23)c4ccc(Cl)cn4
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C(=O)O[C@@H]2c3c(nccn3)C(=O)N2c4ccc(cn4)Cl
CACTVS 3.370CN1CCN(CC1)C(=O)O[C@H]2N(C(=O)c3nccnc23)c4ccc(Cl)cn4
FormulaC17 H17 Cl N6 O3
Name(5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate;
R-ZOPICLONE
ChEMBLCHEMBL250053
DrugBank
ZINCZINC000019632839
PDB chain4a97 Chain A Residue 1318 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4a97 Pentameric Ligand-Gated Ion Channel Elic is Activated by Gaba and Modulated by Benzodiazepines.
Resolution3.343 Å
Binding residue
(original residue number in PDB)		E77 P132 F133 Y175 F188
Binding residue
(residue number reindexed from 1)		E67 P122 F123 Y165 F178
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4a97, PDBe:4a97, PDBj:4a97
PDBsum4a97
PubMed23035248
UniProtP0C7B7|ELIC_DICCH Cys-loop ligand-gated ion channel

[Back to BioLiP]