Structure of PDB 4a97 Chain I Binding Site BS01

Receptor Information
>4a97 Chain I (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 I Residue 1318 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 F133 H177 V181
Binding residue
(residue number reindexed from 1)		E67 F123 H167 V171
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

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

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